Nuclear Quadrupole Resonance Spectroscopy Data

419 Pages·1997·16.513 MB·English

by  H. Chihara, N. Nakamura (auth.), H. Chihara (eds.)

1 Introduction 1
1 Introduction
1.1 General remarks
A nucleus having the nuclear spin Z carries an electric quadrupole moment eQ when the nuclear spm quantum
number Z is greater than 1/2. Such a nucleus in an ordinary Chemical substance is surrounded by inner-Shell
electrons, valence-Shell electrons and various other atoms or ions in molecules or solids. The electric charges
on these particles produce an electric potential V at the Position of the quadrupolar nucleus in question and,
when the Charge distribution around the nucleus is not spherically symmetric, the electric field gradient with
the Cartesian components (in the principal axis System of the EFG tensor) V, = d2 V/dx2,
V, = d2 Vldy2, V, = d2 V/dz2 is non-vanishing. The electric field gradient (EFG) interacts with the nuclear
electric quadrupole moment, the Hamiltonian of this interaction in the principal axis System of the EGF tensor
being given by
HQ= [Ke2Qq/4Z(2Z- l)] [(3Zi-Z2) + q(Zz-ZG)] (1)
if we choose the Cartesian coordinate System (x, y, z) in such a way that
lKzl~Ivyyl~lKxl~
(2)
Here K e q is defined by
Keq= v,
and is the principal component of the EFG tensor having the largest magnitude and n is the asymmetry pa-
rameter of the EFG tensor defined by
?j=(Vn- V,)IV,. (24
The quantity, Ire2Qq, is called the nuclear quadrupole coupling constant and usually expressed in the units
of fiequency, i.e., Ke2Qqlh is presented. Ke2Qqlh and n are the characteristic constants of the nucleus in a
specified enviromnent, i.e., in a molecule or a solid and are related directly to the electric Charge distribution
in that substance. Therefore, the measurement of the nuclear quadrupole interaction Parameters Ke2 Qq/h and
n provides many useful information conceming the electronie structure of molecules, crystal structure, mole-
cular motion, intermolecular interactions, Phase transitions of crystals, etc.
Ke2Qqlh and n tan be determined by various experimental techniques: In the case of gaseous molecules,
the pure rotational spectroscopy is the most general method and, in favourable cases, yields the complete qua-
drupole coupling tensor, including the sign of its components, and its orientation with respect to the mole-
cular framework. The quadrupole interaction Parameters determined from the microwave spectra have been
compiled in a separate chapter of volumes 11/14a, b of the LB New Series.
Molecular beam electric resonance and molecular beam magnetic resonance methods tan be used only to
diatomic and other very simple molecules in their gaseous state.
The quadrupole interaction Parameters in solids have been studied by the nuclear quadrupole resonance,
i.e. Zero-field nuclear magnetic resonance (NQR, sometimes called pure quadrupole resonance), nuclear
magnetic resonance (NMR), electron spin resonance (electron paramagnetic resonance) (ESR or EPR) and
Mössbauer spectroscopy. The first two methods are closely related to each other and are complementary. If
Ke2 Qq/h is sufficiently large, say larger than about 1 MHz, the NQR method may readily be used to deter-
mine the quadrupole interaction Parameters with high accuracy. When the quadrupole interaction energy is
small, so that Ke’Qqlh 5 1 MHz, the rce2 Qq/h and n may be determined by menas of the quadrupolar effect
of NMR in a high magnetic field.
Application of ESR is limited to Single crystals in which some paramagnetic species is contained or doped.
The Mössbauer spectroscopic method tan only be used for nuclear species which exhibit the Mössbauer effect.
Some other techniques such as y-ray perturbed angular correlation and hyperfine structure of Optical
spectra tan also be used in case of molecules or solids of simple structure.
The atomic quadrupole coupling constants (see Section 2.5) are a very important reference quantity in the
detailed analysis of molecular and crystalline properties: They have so far been determined from experiments
on atomic emission spectra and atomic beam resonance spectra.
There are certain restrictions about the type of information that may be obtained from nuclear quadrupole
resonance techniques. For nuclei having a spin 312 (e. g. chlorine), it is necessary to use the Zeeman effect for
the determination of both the principal component of the rce2Qq tensor and the asymmetry Parameter: With
pulverized specimens, neither quantity may be obtained.
Landolt-Börnstein
New Series 111139
2 1 Introduction
1.2 Literature covered and selection of data
The data collection in these LB volumes is confined to the nuclear quadrupole resonance frequencies and other
interaction parameters in ‘solids’ which were determined by typical magnetic resonance methods such as
NQR, NMR, ESR (EPR), and few other special techniques. Data on liquid crystals and other non-crystalline
materials wem also included if measured by use of those techniques. Mössbauer spectroscopic data have been
excluded because the compilation of these special data requires expertise for evaluation for which the authors
are not weh qualified. The quadrupole coupling data of gaseous molecules have been compiled in Vols. 11/14a,
b and 11/19c of the LB New Series.
The data presented in Vol. 39 are the updates through 1995 to the data given in Vol. 20, which covered the
period 195 1 through 1982 and in Vol. 3 1, which covered updates through 1989. The updates include additions
of data for substances new to the compilation, additions of data of more recent measurements for substances
which have already been recorded in Vol. 20 and Vol. 3 1, and replacement of the old data with data of greater
reliability. When the substance in question is the one already recorded in Vol. 20 and Vol. 3 1, not only the data
to be replaced or added, but also the old data that are still valid are presented here as far as it is practical to do
so in Order to maintain the coherency of this Supplement and save the readers’ time of having to look at the
corresponding entry in Vol. 20 and Vol. 3 1. Only when the reader tan get additional information, a reference
to the entry in Vol. 20 and Vol. 3 1 is given in the footnote in the ferm, e. g., see also 20/1-87, which means
that the Substance Number 87 of Table 1 of Vol. 20 should also be referred to.
In Order to make the data compilation a comprehensive one, various information sources were used, which
include searching literature databases (Chemical Abstracts file), monographs, Conference proceedings,
doctoral dissertations, reprints, and review articles. In principle, all the data were taken from the original
articles except for a small number of substances for which the original Papers were not available. In such cases,
data were taken only when sufficient information is obtained to include in this compilation.
Spate limitations of the present volume, however, do not permit to record all the numeric values of the
resonance frequencies at different temperatures and pressures in the Tables. Instead of printing all such data,
we have made choice of data at typical temperatures, at or near 4.2 K, 20 K, 77 K, 196 K, 273 K, and 300 K
because the measurements are in general more accurate at those temperatures than at other temperatures. Also,
the data under the atmospheric pressure were selected simply because there are only limited number of data at
other pressures. Existente of data under different pressures is remarked to refer the reader to respective data
sources.
In very many cases, more than one set of data are available in the literature for the same substance. Some
critical evaluation of the data was done through examination of the experimental conditions, Sample
preparation, type of equipments used for the measurements, and Overall accuracy of the frequency and
temperature measurements. The experimental techniques have been improved over the past years since the dis-
covery of the nuclear quadrupole resonance and the data evaluation also reflects such development or the
present state of art.
The data collection began in 1979 by a small group of research People in Japan in the field of nuclear
quadrupole resonance in solids as a research project.funded by the Japanese Govemment. The project was later
extended and supported by the International Committee on Nuclear Quadrupole Resonance Spectroscopy on
the collection of original documents and by the Japan Association for International Chemical Information
(JAICI) on the financial side. In the development Stage, researchers in the \yorld gave useful input and advice
on the type of data elements to be included. An example is the data element for the method of determining the
resonance frequencies. Thus, the earlier Portion of the compiiation does not have this ,data element and some
entries in the present vohune lack them. All the data are now stored in the computer-readable form, making
online search possible. The frequency tables in the present LB volume were produced directly from the
Computer file which is being updated regularly.
1.3 Arrangement of tables and data
Chapter 2 contains tables of nuclear and atomic properties relevant to the quadrupolar interaction, i.e. Spin,
NMR frequency at 1 T, natura1 abundante, magnetic moment, electric quadrupole moment, ratio of electric
quadrupole moments for different nuclides, values of ((u&~) for the valence state of neutral atoms, atomic
quadrupole coupling constant, Sternheimer antishielding coefficient, NQR fiequency between different
nuclear quadrupole energy levels, and eigenvalues for the nuclear quadrupole states for spins I = 512, 712, and
912. Esch table is preceded by explanation of how to use the table and of abbreviations used. In every table,
Landolt-Börnstein
New Series IIIi39
1 Introduction 3
the atoms or the nuclei are arranged in the Order of increasing atomic number and, for atoms of the same
Chemical element, in the Order of increasing mass number.
Chapter 3 constitutes the major Portion of the volume, containing the tables of NQR resonance fie-
quencies, nuclear quadrupole coupling constants, asymmetry Parameter values, and other information of
interest about the substance. Tables are arranged in the Order of increasing atomic number of the
nucleus for which the NQR tiequencies are reported. There are more than one table for the chlorine nuclei
for which a large number of substances are included, for convenience of retrieving specific data. If the tables
contain data that were originally reported only in the form of figures, the footnotes provide a respective
.
remark.
Within a table, the Chemical substances are arranged in the alphanumeric Order of the molecular formula
expressed according to the Hill System with some minor modifications, an explanation of which may be found
in Section 1.5. Different solid modifications are listed as if they were different substances. On each Page, the
name of the substance is given in the form of footnote, together with remarks about other useful information
such as existente of resonance data at other pressures, Phase transitions, relacation measurements, etc. Also
given in the footnote is the CAS Registry Number of the substance, as far as known to the authors, to assist
the reader in identiming the substance. How the CAS Registry Numbers may be used to locate the data
searched will be explained in Sections 1.5.
Bibliographie references to each frequency table are listed at the end of each table in the Standard
format of identification code in the LB volumes. It should be noted that the list of references are not
exhaustive for the particular substance in the table but give only the references to the data given in the table;
there may be other references reporting the NQR frequencies on the substance that are not included in the
table.
1.4 Abbreviations and units used for presenting the data
Various abbreviations and units are used in the tables and figures in this LB volume. Unless otherwise
specified, the System of units employed in this volume is SI. However, some non-SI units are also used for
some quantities for which such units appear more commonly in the literature. Wherever a non-SI unit is
used, the conversion factor is given. An example is the nuclear magneton.
The definitions and equations in the Introduction and in some of the Tables may be fitted to both, the SIU
and the cgs units System, by using the following values for the units System coefficient K:
K=l for the cgs System, and
K= 1/4 a% for the SIU.
A list of Symbols and units as well as a table of universal constants and a glossary of general abbreviations
are given.
1.5 Indexes
Indexes are provided at the end of this vohnne. They include!
(1) Molecular Formula Index
(2) Substance Name Index
(3) CAS Registry Number Index.
1.5.1 Molecular Formula Index
In the Molecular Formula Index, a modified Hill System (cf. J. Am. Chem. Sec. 22(8) (1900) 478-494) is used
in the arrangement of the formulas. The same System is also used in arranging the substances in the tables of
resonance frequencies in Chapter 3. As one sees in this index, the same substance may appear a number of
times if more than one nuclear species are the objects of measurements in a substance. The dot-separated mole-
cular formulas are used to designate intermolecular compounds, hydrates, hydrohalides, etc., in the second
column of the tables in Chapter 3. However, in the Molecular Formula Index both the dot-separated molecular
formula and the corresponding gross molecular formula are given.
Landolt-Börnstein
New Series IW39
1 Introduction 3
the atoms or the nuclei are arranged in the Order of increasing atomic number and, for atoms of the same
Chemical element, in the Order of increasing mass number.
Chapter 3 constitutes the major Portion of the volume, containing the tables of NQR resonance fie-
quencies, nuclear quadrupole coupling constants, asymmetry Parameter values, and other information of
interest about the substance. Tables are arranged in the Order of increasing atomic number of the
nucleus for which the NQR tiequencies are reported. There are more than one table for the chlorine nuclei
for which a large number of substances are included, for convenience of retrieving specific data. If the tables
contain data that were originally reported only in the form of figures, the footnotes provide a respective
.
remark.
Within a table, the Chemical substances are arranged in the alphanumeric Order of the molecular formula
expressed according to the Hill System with some minor modifications, an explanation of which may be found
in Section 1.5. Different solid modifications are listed as if they were different substances. On each Page, the
name of the substance is given in the form of footnote, together with remarks about other useful information
such as existente of resonance data at other pressures, Phase transitions, relacation measurements, etc. Also
given in the footnote is the CAS Registry Number of the substance, as far as known to the authors, to assist
the reader in identiming the substance. How the CAS Registry Numbers may be used to locate the data
searched will be explained in Sections 1.5.
Bibliographie references to each frequency table are listed at the end of each table in the Standard
format of identification code in the LB volumes. It should be noted that the list of references are not
exhaustive for the particular substance in the table but give only the references to the data given in the table;
there may be other references reporting the NQR frequencies on the substance that are not included in the
table.
1.4 Abbreviations and units used for presenting the data
Various abbreviations and units are used in the tables and figures in this LB volume. Unless otherwise
specified, the System of units employed in this volume is SI. However, some non-SI units are also used for
some quantities for which such units appear more commonly in the literature. Wherever a non-SI unit is
used, the conversion factor is given. An example is the nuclear magneton.
The definitions and equations in the Introduction and in some of the Tables may be fitted to both, the SIU
and the cgs units System, by using the following values for the units System coefficient K:
K=l for the cgs System, and
K= 1/4 a% for the SIU.
A list of Symbols and units as well as a table of universal constants and a glossary of general abbreviations
are given.
1.5 Indexes
Indexes are provided at the end of this vohnne. They include!
(1) Molecular Formula Index
(2) Substance Name Index
(3) CAS Registry Number Index.
1.5.1 Molecular Formula Index
In the Molecular Formula Index, a modified Hill System (cf. J. Am. Chem. Sec. 22(8) (1900) 478-494) is used
in the arrangement of the formulas. The same System is also used in arranging the substances in the tables of
resonance frequencies in Chapter 3. As one sees in this index, the same substance may appear a number of
times if more than one nuclear species are the objects of measurements in a substance. The dot-separated mole-
cular formulas are used to designate intermolecular compounds, hydrates, hydrohalides, etc., in the second
column of the tables in Chapter 3. However, in the Molecular Formula Index both the dot-separated molecular
formula and the corresponding gross molecular formula are given.
Landolt-Börnstein
New Series IW39
4 1 Introduction
The rules we employed for sorting the molecular formulas are simple;
1. If the formula contains carbon (C), C and its number is written first.
2. If the formula contains both carbon and hydrogen (H), C and its number and then H and its number are
written.
3. Other elements are arranged in alphabetical Order followed by their numbers.
4. For formulas of salts of acids, no distinction is made as to whether the acid contains only atomic anions
or complex ions. Thus, the hydrogen atom that has been replaced is not included in the formula although
hydrogen(s) often remain(s) in the formula. Thus, ClNa is used for sodium chloride, HKO,S for potassium
hydrogen sulfate, and C,H,NaO, for sodium acetate.
5. Intermolecular compounds are sometimes expressed in terms of their component molecules with a dot
in between. Examples are CH,N, . C,H,O, for formamidinium acetate and CH,N,O . (1/2)C,H,O, for the
compouud of urea and ethanedioate in the 2 : 1 ratio.
6. Hydrates are treated in the same way as the intermolecular compounds.
7. Hydrohalides are in many cases ionized in the solids and are treated not as an intermolecular compound
but as a Single-component substance, e.g. Br,H,N, for hydrazine dihydrobromide and CH,ClD,N for
methanamide-d, , hydrochloride-d.
8. Some complexes like [PCl,]+[SbCl,]- are written as Cl,,PSb except when distinction should be made
whether the substance is of the ionic form or of the molecular form as in the case of phosphorus pentachloride,
Cl,P and [Cl,P]+ . [Cl,P]-.
To readers who are not familiar with the Hill System, this may look queer and inconvenient and usual
‘Chemical formula like KHSO, for potassium hydrogen sulfate might appeal better. However, when one looks
for a particular substance in the Molecular Formula Index, the present System does not require the reader any
detailed knowledge about the structure of the substance or about which is the cation and which is the anion in
the substance. The reader, it is hoped, will find this index is more convenient particularly for complicated
organic compounds and Coordination compounds.
In arranging the formulas in the index, the primary sort key is the element Symbol and the secondary key
is the number of atoms. Thus, C3H, Comes before C4H602. The number before the component formula is the
third sort key; HNO, . H,O Comes before HNO, . 2 (H,O). Parentheses are ignored in sorting.
1.5.2 Substance Name Index
The substance name used in the original document is not necessarily a systematic name; it may be a common
name or trade name, or even no name is given (only Chemical formula). The Substance Name Index contains
such various names as the name used in the Chemical Substance Index of the Chemical Abstracts, an IUPAC
(International Union of Pure and Applied Chemistry) name, semisystematic name, common name, and trade
name without discrimination or priority. Therefore, a reader may look for any name that occurs to him. Ame-
rican spelling is used in case that it is different from British spelling.
Attempts were made to include the most systematic, unambiguous CAS Index name for as many sub-
stances as easily identified. Where available and desirable, stereochemical information and valence of the
metallic element is also given in the name for the sake of clarity, e.g. Cuprate(4-), hexakis(nitro-N)-, barium
potassium (1: 1: 2), (OC-6-1 l)-.
For intermolecular compounds including hydrate and hydrohalides, one of the component names Comes
first which is followed by ‘compd. with’ and the other component name. The reader is advised to look at two
places in the index for each of the components because no rules were applied as to which component is the
entry heading.
In the case of salts of mineral acids, the acid name is the entry heading, e.g. Nitrous acid barium salt,
monohydrate.
When the name is ambiguous without a molecular formula, a Chemical formula showing the constitution
is also given at the end of a name, e. g. Selenium Oxide (SeO,).
The CAS Registry Number is given at the end of a name whenever known to the authors. The reader tan
use this number to tonfirm the identity of the substance.
In the arrangement of names in the index, the primary sort key is the alphabet in the name, ignoring the
isomeric or stereo designators. Thus, p-Chlorophenol Comes before Cobalt chloride. The secondary key is the
isomeric designator (o-, m-, p-, cis-, trans-, etc.), the third is the locant number; parenthesis, brackets, super-
scripts and subscripts are ignored in sorting. Greek letters to indicate isomers are the last sort key.
Landolt-Börnstein
New Senes 111139
1 Introduction 5
1.53 CAS Registry Number Index
The CAS Registry Number is a unique substance identifier. It consists of at most ten digits with two hyphens
enclosed by brackets like [30622-96-91. The Registry Number itself has no scientific or Chemical significance;
it is a simple identifying number. The last digit atter tbe second hyphen is called the check digit that may be
used to veri@ the number for accuracy of transcription.
The Registry Number does not usually help identify different solid modifications except very common
allotropes such as diamond and graphite. Thus, ammonium chloride is given only one Registry Number even
though it has a Phase transition between two different crystal structures. Often solid hydrates are assigned the
same Registry Number as the anhydrous form. Despite such incompleteness, the CAS Registry Number is a
powerlül tool in uniquely identifying a substance for which a number of synonyms are used in the literature
particularly when an organic compound has a very long name.
When a substance exists in Optical isomers and racemic form, tbere tan be many Registry Numbers which
represent them. For example, o-aspartic acid [1783-96-61, L-aspartic acid [56-84-81 and m-aspartic acid
[617-45-81 have different Registry Numbers but ‘unspecified’ aspartic acid [6899-03-21 is also given
another Registry Number. This is because the author of the original document may not be interested in the
Optical isomerism as far as his research topic is concerned. Therefore, the reader is advised to look for all the
Registry Numbers associated with the substance when there are stereochemical features in the substance.
There are several means to find tbe Registry Number from the other knowledge about the substance.
a) If CAS Index Name is known, a recent Chemical Substance Index to any volume of Chemical Abstracts
will give the Registry Number.
b) If the substance is a ring compound, a recent edition of Ring Systems Handbook for the Chemical
Abstracts will give the name of the ring parent which tan be used to search the Chemical Substance Index for
the Registry Number. Ring Systems Handbook, which is available at most large libraries, tan be used to obtain
the Registry Number directly from the ring structure.
c) If only a non-systematic name is known, Index Guide and its annual Supplements will give clue to the
CAS Index Name which will in turn be used to look at the Chemical Substance Index.
d) If the reader has access to STN International on-line Service, he tan retrieve tbe Registry Number from
any name that has ever appeared in the literature, ft111s tructure diagram, substructure, molecular formula, or
fiom one reference which he knows reports about the substance.
e) Gther information sources for the Registry Number are Merck Index, Dictionary of Grganic Com-
pounds, and other handbooks.
f) Any Registry Number retrieved tan be verified by CAS Registry Handbook, Number Section, which
gives CAS Molecular Formula and CAS Index Name under a Registry Number.
1.5.4 Use of indexes
The three indexes tan be used in various ways depending on the type of information a reader has in hand con-
ceming the substance he is interested in.
The quickest way of locating the data will be to write down the gross molecular formula according to tbe
modified Hill System explained in 1.5.1 and use the Molecular Formula Index.
If, as in the case of myoglobin, the molecular formula camrot be written, Substance Name Index will help.
This index contains names: not only the name given at the foot of each page of Chapter 3 but also other syno-
nyms for the substance and is therefore more comprehensive.
The CAS Registry Number, is known, gives unambiguous identification even when there are typographi-
cal errors in transcribing a long name. An account of CAS Chemical Substance Registry System may be found
in Index Guide to the Chemical Abstracts.
Landolt-Börnstein
New Series HU39
6 1 Introduction
1.6 List of symbols and units
Symbol SI-tunt cgs-unit Quantity
m cm Bohrradius
UO
m s-’ cm s-l vacuum velocity of light
E J erg eigenvalue of H,
E 1 1 relative eigenvalue of HQ
eQ Cm* (erg cm)‘” cm* nuclear electric quadrupole moment
J erg Hamiltonian of the EFG-eQ interaction in the principal axis
HQ
of the EFG tensor
I 1 1 nuclear spin Operator = h-’ . nuclear angular momentum
Operator
I 1 nuclear spin quantum number
z(z+ 1) 1 eigenvalue of Z2
4, zyvI z 1 components of I
M kg mass of the proton
MI 1 nuclear magnetic quantum number, eigenvalue of I, ,
M,=*I,k(I- l), . . .
m kg i3 mass of the electron
n.m. JT-’ erg G-’ nuclear magneton
4 rnm3 cmm3 c* = Keq
Q m* cm* nuclear electric quadrupole moment per protonic Charge
R, s-1 Rydberg frequency
s-1
T, S S spin-lattice relaxation time
r,, S S spin-lattice relaxation time in the rotating fiame
G spin-spin relaxation time
v v (Volt) Serg cm)“2 cm-’ electric potential
v =i!? Vrn-* (erg cm)“* cmm3 Cartesian components of the electric field gradient
xx ax*
(EFG) in the principal axis System of the EFG-tensor,
Iv,l~lv,,l~lKxl
v,,azv
Vrn-* (erg cm)“* cmm3
aY*
&=g Vrn-* (erg cm)‘” cmm3
a 1 1 fine structure constant
i7 1 1 asymmetry Parameter of the EFG, n r (V, - V,)lV,,
lc 1/4KE0 1 factor dependent on the adopted System of units
Ke*Qq J erg nuclear quadrupole coupling constant
Ke*Qqlh MHz MHz nuclear quadrupole coupling constant
P JT-’ erg G-’ nuclear magnetic moment
Landolt-Börnste,n
New Series 111139
1.7 List of universal constants *)
Symbol SIU w Symbol
definition value definition value
= h2 4 molme2 5.29177249 (24) lO-” m = fL2/me2 5.29177249 (24) 1O m9c m
UO UO
2.99792458 108 m s-r 2.99792458 1O io cm s-r
C C
1.60217733 (49) 10-19 c 4.8032068 (15) 10-Io (erg cm)“2
h 6.6260755 (40) 10-34 Js 6.6260755 (40) IO-*’ erg s h
n = hl2x 1.05457266 (63) 19-34 Js = hf2n 1.05457266 (63) lO-” erg s h
9.1093897 (54) 10-3’ kg 9.1093897 (54) 10-28 g
M 1.6726231 (10) lO-=’ kg 1.6726231 (10) 10-” g M
n. m. = eh/4 d4 5.0507866 (28) 1o-27 m-l = eh/4 KMC 5.0507866 (28) 1 0-24 erg G-r n.m.
R, = me414 7rfi (4 7r.e&)2 3.2898419499 (39) 10” Hz = 2 n2 me4/h3 3.2898419499 (38) 10r5 Hz R,
a = e2/2Q hc 7.29735308 (33) 10-3 = 2 ae21hc 7.29735308 (33) 10-3 a
Eo = vp,c= 8.854187817 lO-‘= Fm-’ eo
K = 1/4?r&, = 1 K
41F 10 -’ NA-*
PO PO
*) After E.R. Cohen and B.N. Taylor: CODATA Bulletin, No. 63 (1986).
-
1.8 Glossary of general abbreviations
ABM atomic beam magnetic resonance
CAS Chemical Abstracts Service
EFG electric field gradient tensor ‘v, (i, k = x, y, z)
EPR electron paramagnetic resonance
ER electric resonance
ESR electron spin resonance.
IUPAC International Union of Pure and Applied Chemistry
JAICI Japan Association for International Chemical Information
NMR nuclear magnetic resonance
NQR nuclear quadrupole resonance
Q.C.C. quadrupole coupling constant Qqlh
K.?
Rot rotational spectrum
shf frequency shitl in the hyperfine (ultraviolet) spectrum
TDPAC time-differential perturbed angular correlation
8 2.2 Nuclear constants of quadrupolar elements
2 Tables of nuclear quadrupole interaction Parameters
2.1 Introductory remarks
This Chapter presents some tables of nuclear and atomic properties which are considered useful for further
analysis and interpretation of the numerical data to be provided in Chapter 3. Esch table in this Chapter also
is preceded by a brief explanation of how to use the table and of the abbreviations used. The atoms or nuclei
are arranged in the Order of increasing atomic number and, for nuclei of the same Chemical element, in the
Order of increasing mass number.
2.2 Nuclear constants of quadrupolar elements
The nuclear magnetic resonance frequency data are taken from K. Lee and W.A. Anderson: “Table of
Nuclear Spins, Magnetit Moments and Resonance Frequencies”, 1967, cited in E.D. Becker, “High
Resolution NMR”, New York: Academic Press, 1980, the natura1 abundante of the isotopes from N.E. Holden;
R.L. Martin and I.L. Barnes: Pure & Appl. Chem. 56 (1984) 675, and the magnetic dipole moment and the
electric quadrupole moment are taken from M. Lederer and VS. Shirley, “Table of Isotopes”, 7th Ed. (Wiley
Interscience, 1978).
Isotope “) Natura1 Spin NMR Magnetit Electric
abundante quantum frequency at moment p quadrupole
[atom-%] number Z 1 Teslab) [n.m.]C) moment e Q
[MHz1 [e . 10mz4c m21d)
2H 0.015 1 6.53566 0.8574376 + 0.002875
6Li 7.5 1 6.2653 0.8220467 - 0.000644
‘Li 92.4 312 16.546 3.256424 - 0.0366
‘Li - 2 - 1.65335 0.024
9Be 100 312 5.9834 - 1.1778 + 0.053
‘OB 19.9 3 4.5754 1.80065 + 0.08472
‘IB 80.1 312 13.660 2.688637 + 0.04065
14N 99.634 1 3.0756 0.4037607 + 0.0156
“0 0.038 512 5.772 - 1.89379 - 0.02578
“Ne 0.27 312 3.3611 - 0.661796 + 0.1029
23Na 100 312 11.262 2.217520 + 0.101
25M g 10.00 512 2.6054 - 0.85545 + 0.22
27A1 100 512 11.094 3.641504 + 0.140
33s 0.75 312 3.2654 0.643821 - 0.064
35s* - 312 5.08 1 .oo + 0.045
35C1 75.77 312 4.1717 0.8218736 - 0.08249
3’Cl 24.23 312 3.472 0.6841230 - 0.06493
39K 93.2581 312 1.9868 0.3914658 + 0.049
40K* 0.0117 4 2.470 - 1.298099 - 0.67
4’K 6.7302 312 1.0905 0.2 148699 + 0.060
43Ca 0.135 712 2.8646 - 1.31726 - 0.065’)
45sc 100 712 10.343 4.756483 - 0.22
47Ti 7.3 512 2.4000 - 0.78848 + 0.29
49Ti 5.5 712 2.4005 - 1.10417 + 0.24
5OV 0.250 6 4.2450 3.34745 0.07
5’V 99.750 712 11.19 5.1514 - 0.052
53Cr 9.501 312 2.4065 - 0.47454 0.022
55Mn 100 512 10.501 3.4532 + 0.40
59co 100 712 10.054 4.627 + 0.404
6Oco* - 5 5.794 3.799 0.44
61Ni 1.13 312 3.8047 0.75002 + 0.162
Landolt-Börnstein
New Series III/39
2.2 Nuclear constants of quadrupolar elements 9
Isotope”) Natura1 Spin NMR Magnetit Electic
abundante quantum fiequency at moment p quadrupole
[atom-%] number Z 1 Teslab) [n. m.] “) moment e Q
[MHz1 [e . 10-” cmZld)
TU 69.17 312 11.285 2.2233 - 0.209
65Cu 30.83 312 12.089 2.3817 - 0.195
67Zn 4.1 512 2.663 0.875478 +0.150
69Ga 60.1 312 10.22 2.01659 +0.168
“Ga 39.9 312 12.984 2.56227 +0.106
“Ge 7.8 912 1.4852 - 0.8794669 -0.173
‘5AS 100 312 7.2919 1.43947 + 0.29
75Se* - 512 - 0.67 +1.0
79Br 50.69 312 10.667 2.106399 + 0.293
“Br 49.3 1 312 11.498 2.270560 + 0.27
*‘Kr 11.55 912 1.638 - 0.970669 + 0.27
85~* - 912 1.6956 1.005 + 0.45
85Rb 72.165 512 4.1108 1.35303 + 0.274
86Rb* - 2 6.44 - 1.6920 + 0.20
*‘Rb 27.835 312 13.931 2.75124 + 0.132
*‘Sr 7.00 912 1.8452 - 1.09282 0.15
9LZr 11.22 512 3.97249 - 1.30362 - 0.21’)
?vb 100 912 10.407 6.1705 - 0.36
95Mo 15.92 512 2.774 - 0.9142 - 0.019
97Mo 9.55 512 2.832 - 0.9335 - 0.102
99Tc* - 912 9.5830 5.6847 (+)0.34
*Ru 12.7 512 1.44 - 0.6413 + 0.076
‘O’Ru 17.0 512 2.1 - 0.7188 + 0.44
‘05Pd 22.33 512 1.95 - 0.642 + 0.8
lllmCd* - 512’ - - + 0.838)
IIIn* - 512’ - - + 0.838)
“‘In 4.3 912 9.3099 5.5289 + 0.846
l151n* 95.7 912 9.3301 5.5408 + 0.861
12’Sb 57.3 512 10.189 3.3634 - 0.20
lz3Sb 42.7 712 5.5176 2.5498 - 0.26
1271 100 512 8.5183 2.81327 - 0.789
1291* - 712 5.6694 2.6210 - 0.553
“‘Xe 21.1 312 3.4911 0.691861 - 0.120
“‘CS 100 712 5.58469 2.582023 - 0.003
135cs* - 712 5.9096 2.,7324 + 0.050
137cs* - 712 6.1459 2.8413 + 0.051
‘35Ba 6.592 312 4.2298 0.837943 +0.18
“‘Ba 11.23 312 4.7315 0.937365 + 0.28
138~~* 0.09 5 5.6171 3.7139 +0.51
‘39La 99.91 712 6.0144 2.7832 + 0.22
I4lpr 100 512 12.5 4.136 - 0.0589
14’Nd 12.18 712 2.315 - 1.065 - 0.484
‘45Nd 8.30 712 1.42 - 0.656 - 0.253
14’Sm 15.0 712 1.76 - 0.8148 - 0.18
‘49Sm 13.8 712 1.40 - 0.6717 + 0.052
15’Eu 47.8 512 10.559 3.4717 + 1.15
15’Eu 52.2 512 4.6627 1.5330 + 2.94
IssGd 14.80 312 1.6 - 0.2591 + 1.59
15’Gd 15.65 312 2.0 - 0.3398 + 2.03
159% 100 312 9.66 2.014 1.18
Landolt-Börnstein
New Serics HU39