Theochem 1991: Vol 251 Index

5 Pages·1991·0.87 MB·English

Journal of Molecular Structure (Theochem), 251 (1991) 399
Elsevier Science Publishers B.V., Amsterdam
AUTHOR INDEX
Alderete, J.B., 195 Frau, J., 205 Newton, 8.Q., 219
Apostolova, E.S., 389 Fu, X., 297
Astruc, D., 57 Oliva, A., 37
Garcia Blanco, F., 205 Ovchinnikov, A.A., 133,
Babié, D., 367 Gensmantel, N., 173 141
Ban, M.I., 395 Gilbert, M.J., 283 ;
Banerjee, M., 261 Gnecco,J.A., 195 Payling, D.W., 173
Bertrén, J., 37 Green, D.V.S., 173 Peterson, M.R., 153
Bhattacharjee, A.K., 359 Gutman,I., 367 Poleshchuk, O.Kh., 11
Bozhenko, K.V., 141 Preuss, H., 337
Browning, C.S., 153 Hillier, I.H., 173 Primorac,M., 229
Hinchliffe, A., 49 Rabaa, H., 57
Cao,W., 297 Hliwa, M., 29 Rastelli,G., 307
Carter, J.T., 111 Rios, M.A., 319
Chandra, A.K., 261 Jiang, M.Q., 69 Robinson, D.H., 173
Cheatham, S.F., 283 Julg, A., 375
Chraibi,M., 57 Saillard, J.-Y., 57
Ciszak,E., 345 Kempton, R.J., 345 Saint-Martin, B., 375
Cocchi, M., 307 Kesler, B.S., 345 Schifer, L., 219
Cody, V., 345 Kikuchi, O., 335 Semenov, S.G., 389
Coffin, J.M., 219 Komiha, N., 29 Seres,L., 123
Comeau, M., 83 Kértvélyesi, T., 123 Shamovsky,I.L., 133, 141
Contreras, J.G., 195 Kovatevié, K., 229 Shevchenko, S.M., 389
Cook, D.B., 111 Kumar, A., 359 Siam, K., 219
Slanina, Z., 49
de Almeida, W.B., 49 Latajka,Z., 245 Smith, D.A., 283
De Benedetti, P.G., 307 Le Beuze, A., 57 Sodupe, M., 37
De Keukeleire, D., 385 Li, J... 165 Stoll, H., 327
Desmarais, N., 83 Litvin, A.L., 1,11
Dolenko,G.N., 1,11 Liu, S.-B., 271 Uhlik, F., 49
Dolg,M., 327 Liu, X.-Y., 271 Ulmer, C.W., II, 283
Démétér, G., 395 Lluch, J.M., 37
Donoso,J ., 205 Luft,J ., 345 Van Alsenoy,C., 219
Van Hooydonk,G., 385
Elin, V.P., 11 Menziani, M.C., 307
Elkaroini, A., 29 Mishra, P.C., 359 ao a.
Ewbank,J.D., 219 Morris, G.A., 173 —.
Mosquera, R.A., 319 Yang, Q.-S., 271
Fanelli, F., 307 Mufioz, F., 205 Yu, Y.-X., 271
Farrar,D.H., 153 Yu, Z.H., 69
Fernandez, B., 319 Nangia,A., 237
Fliszar,S., 83 Natsui, T., 335 Zhang,J. , 297

Journal of Molecular Structure (Theochem), 251 (1991) 401-403 401
Elsevier Science Publishers B.V., Amsterdam
SUBJECT INDEX
All-benzenoid hydrocarbons Cephalosporins
Characterization of all-benzenoid hydro- Theoretical calculations of f-lactam anti-
carbons, 367 biotics. Part 2. AM1, MNDO and
Amrinone MINDO/3 calculations of some cephalo-
Electric field mapping of bipyridine car- sporins, 205
diotonics: amrinone and milrinone, 359 CH,0OH
Angiotensin-converting enzyme A quantum topological study on the inter-
A semiempirical molecular orbital and dy- action between CH,OH and H,CO mole-
namic NMR study of conformational iso- cules, 297
merism in angiotensin-converting enzyme Charge alternation
inhibitors, 173 Charge asymmetry and charge-alteration
Aniline concepts in inorganic and organic mole-
The conformation of aniline and its intra- cules, 385
molecular force, 69 Charge asymmetry
9-Aniloacridines Charge asymmetry and charge-alterna-
Comparison of the 9-anilinoacridines o- tion concepts in inorganic and organic
AMSA (4’ -(acridin-9-ylamino ) - molecules, 385
2'methoxymethanesulfonanilide ) and m- Cl,W=CH,
AMSA (4’ -(acridin-9-ylamino )-3' -meth- Ab initio study of the reaction between
oxymethanesulfonanilide). A molecular Cl,W=CH, andethylene, 37
mechanics, dynamics and semiempirical Cluster synthesis
molecular orbital study, 283 Electronic structures of [M3 (t;—X) (Ja—
S.)3]** (M=Mo,Ti) cluster compounds
Bicyclic diazetidinone and the effects of the 4, — X cap to the
AM1 calculations on a series of bicyclic self-assembly in cluster synthesis, 165
azetidin-2-ones and bicyclic 1,3-diazeti- Co.P,(CO),
din-2-ones: investigations towards puta- Comparative study of semiempirical
tive -lactamase inactivators, 237 quantum chemical methods, using
Co.P,(CO), asa model compound, 395
C-C bond dissociation Cyclotrimethylene-trinitramine
AM1/CI 3X3 studies on C-H and C-C Ab initio calculations of structural fea-
bond dissociations, 123 tures not easily amenable to experiment.
C-H bond dissociation Part 74. Conformational analysis of cyclo-
AM1/CI 3x3 studies on C-H and C-C trimethylene-trinitramine (RDX), 219
bond dissociations, 123
C;Hg
Ab initio molecular orbital studies on a 1,4’ -Dihydroxybenzy] cation
singlet-triplet splitting of C,H, and C,H, The structure of 1,4’ -dihydroxybenzyl
molecules, 141 cation, 389
C,H, Diisopropylamine
Ab initio molecular orbital studies on a An ab initio conformational analysis of
singlet-triplet splitting of C,H, and C,H, isobutylamine and _ diisopropylamine,
molecules, 141 319
[ (7°-C;H, )Fe(°-bipheny]) } * Diphosphinoamine
Electronic structure of the [(7’- An ab initio study of ligands diphosphi-
C,H, )Fe(7°-bipheny]) ]* complex and its noamine and diphosphinomethane in the
reduced states (in French), 57 chelating and bridging geometries, 153
402
Diphosphinomethane Isobutylamine
An ab initio study of the ligands diphos- An ab initio conformational analysis of
phinoamine and diphosphinomethane in isobutylamine and _ diisopropylamine,
the chelating and bridging geometries, 319
153
fB-Lactam antibiotics
Electron density
Theoretical calculations of £-lactam anti-
X-ray investigation of electron density re-
biotics. Part 2. AM1, MNDO and
distribution on complexation, 11
MINDO/3 calculations of some cephalo-
Energy decomposition analysis
sporins, 205
Basis sets for molecular interactions. Part
B-Lactamase inactivators
4. Energy decomposition analysis, 245
AM1 calculations on a series of bicyclic
Ethylene
azetidin-2-ones and bicyclic 1,3-diazeti-
Ab initio study of the reaction between
din-2-ones: investigations towards puta-
Cl,W=CH, andethylene, 37
tive B-lactamase inactivators, 237
LnHe**
Ferromagnetic carbon
Helium chemistry of rare earth elements:
The structure of the ferromagnetic phase
pseudopotential study of the cations
ofcarbon, 133
LnHe**, 327
First-row diatomic molecules
Xa local spin density calculations. First-
row diatomic molecules, 83 [M3(43—X) (42—S2)3]**
Flavonoids Electronic structures of [M3 (4#,—X) (Ja—
S.)3]** (M=Mo,Ti) cluster compounds
Flavonoid conformational analysis: com-
parison of the molecular structures of (Z)- and the effects of the 4,—X cap to the self-
4,4’ 6-triacetoxyaurone and (Z)-3’,5’-di- assembly in cluster synthesis, 165
bromo-2’ ,4,4’ ,6-tetrahydroxyaurone Methoxy radical
monohydrate by crystallographic and mo- The methoxy radical, 111
lecular orbital methods, 345 Milrinone
Electric field mapping of bipyridine car-
diotonics: amrinone and milrinone, 359
HCO
Molecular hyperpolarizability
A quantum topological study on the inter-
MNDO and MNDO/D finite field calcu-
action between CH,OH and H,CO mole-
lations of molecular polarizability and hy-
cules, 297
perpolarizabilities, 261
Hermite-Gaussian functions
Molecular polarizability
Hermite-Gaussian functions as basis sets
MNDO and MNDO/D finite field calcu-
in ab initio calculations, 229
lations of molecular polarizability and hy-
HF-2HCN
perpolarizabilities, 261
Isomeric interplay in the trimeric systems
2HF-HCN and HF-2HCN, 49
OH-
HF-HCN
Ab initio study of excited > states of OH~
Isomeric interplay in the trimeric systems
2HF-HCN and HF-2HCN, 49 (in French), 29
Histamine
MNDO effective charge model with in- Phenylalky! sulphides
duced charges on the molecular surface and Investigation of rotational isomerism of
conformational analysis of histamine in phenylalkyl sulphides, 1
water, 335
Hund’s rule Quinazoline @,-adrenergic antagonists
The domination of Hund’s rule by the ki- Conformational analysis, molecular mod-
netic energy differences for molecular sys- eling and quantitative structure-activity
tems at all internuclear separations, 271 relationship studies of 2,4-diamino-6,7-di-
403
methoxy-2-substituted quinazoline a,- Thiocytosine
adrenergic antagonists, 307 Semiempirical molecular orbital calcula-
tions on the prototropic tautomerism of 2-
thiocytosine, 195
Racemization
Influence of the interaction between Water
asymmetry centres on the kinetics of ra- MNDO effective charge model with in-
cemization, 375 duced charges on the molecular surface and
conformational analysis of histamine in
water, 335
Semiempirical quantum chemical methods
Comparative study of semiempirical Xa local spin density
quantum chemical methods, using Xa local spin density calculations. First-
Co.P,(CO), as a model compound, 395 row diatomic molecules, 83