Electron paramagnetic resonance. Volume 24 : a review of the recent literature

204 Pages·2015·5.795 MB·English

by  Bruce C Gilbert, Victor Chechik, Damien M Murphy, Emma Carter

Electron Paramagnetic Resonance
Volume 24
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A Specialist Periodical Report
Electron Paramagnetic Resonance
Volume 24
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2 A Review of the Recent Literature.
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7 Editors
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7 Bruce C. Gilbert, University of York, UK
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39/ Victor Chechik, University of York, UK
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0.1 Damien M. Murphy, Cardiff University, Cardiff, UK
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or Emma Carter, Cardiff University, Cardiff, UK
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s.rs Yuan Ding, University of Southern California, USA
ub Sergei A. Dzuba, Novosibirsk State University, Russia
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p:// Gu¨nter Grampp, Graz University of Technology, Austria
htt Daniel R. Kattnig, Graz University of Technology, Austria
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o Derek Marsh, Novosibirsk State University, Russia
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01 Boryana Mladenova, Graz University of Technology, Austria
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11:1n 09 PVhasuiolynSg.NOgguayneens,yaUnn,ivUenrsiviteyrsoitfySoofuEthaesrtnACngalliiafo,rUnKia, USA
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d Peter Z. Qin, University of Southern California, USA
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blis Kenneth Rasmussen, Graz University of Technology, Austria
Pu Carolina Vazquez Reyes, University of Southern California, USA
Narin S. Tangprasertchai, University of Southern California, USA
Maxim Yulikov, ETH Zurich, Switzerland
Xiaojun Zhang, University of Southern California, USA
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c. ISBN: 978-1-84973-981-8
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s.r eISBN: 978-1-78262-028-0
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p DOI: 10.1039/9781782620280
http:// ISSN: 1464-4622
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of the UK Copyright, Designs and Patents Act, 1988 and the Copyright and
Related Rights Regulations 2003, this publication may not be reproduced,
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permission in writing of The Royal Society of Chemistry, or in the case of
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Published by The Royal Society of Chemistry,
Thomas Graham House, Science Park, Milton Road,
Cambridge CB4 0WF, UK
Registered Charity Number 207890
For further information see our web site at www.rsc.org
Preface
DOI: 10.1039/9781782620280-FP005
ItisagreatpleasuretointroduceVolume24ofourSPRseriesinElectron
Paramagnetic Resonance. As in previous volumes, we have tried to em-
05 brace the enormous and diverse areas of science where EPR has made
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80- thatwillappealtoallpractitionersofthetechnique.Frominnovativeand
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20 translationaltechnologiestothecoresciencedisciplines,EPRcontinues
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82 to provide an unrivalled description of systems containing unpaired
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81 electrons, and the following Chapters will serve to illustrate and ex-
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9/9 emplify these elegant contributions.
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0 InthefirstChapter,Yulikovpresentstwotechniquesthatcanbeused
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10. to determine distances between non-identical spin labels in biomole-
oi: cules,namelyDEERandastochasticdipolarinteractionbetweenLn(III)
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g | and organic radicals. This potentially new strategy for studies of bio-
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c. macromolecules and their complexes is summarised with numerous
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s.r examples. As in previous volumes, we have also tried to stay up-to-date
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p with the latest developments in computational methodologies applied
http:// toEPRphenomena,andinChapter2Oganesyanreviewsthetheoretical
n methods for simulating CW EPR spectra arising from molecular mo-
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4 tionsofthenitroxidespinlabelsandprobes.InChapter3,theadvanced
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2 EPR methodologies used to study dopants in crystalline silicon, within
3. ober the context of promising platforms for quantum computing and
0:4Oct quantumsensing,areneatlyreviewedbyMorley.Followingonfromthis
11:1n 09 physicsperspectiveofanEPRapplicationsarea,inChapter4weturnto
o amorechemistrybasedapplication,wherebyGramppetal.,discussthe
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he useofEPRtostudyionicliquidsassolventswithaparticularemphasis
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theseliquids.TheremainingChaptersretainastrongapplicationsbias,
from nucleic acids to catalysis. Dzuba and March consider the wide
variety of applications offered by ESEEM in Chapter 5, from studies of
protein and small peptides locations in membranes to protein folding
and secondary structures, while Qin et al., provide a comprehensive
overview in Chapter 6 on how the structure and dynamics of nucleic
acids can be understood from the perspective of site-directed spin la-
beling. The volume is then rounded off by Carter and Murphy in
Chapter 7, with a detailed review on the benefits offered by EPR for
providing new insights into the reaction mechanisms of homogeneous
catalytic systems.
Finally we would like to express our thanks to all of the contributing
authors for delivering their Chapters on time, and we hope that the ex-
citingandtimelymaterialcoveredinthisVolumewillbebothinfectious
and stimulating to the wider specialist and non-specialist community.
ElectronParamag.Reson.,2015,24,v–vi | v
(cid:2)c TheRoyalSocietyofChemistry2015
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Our appreciation is also extended to the Royal Society of Chemistry for
their professional assistance and guidance in preparing this Volume.
Victor Chechik
Bruce C. Gilbert
Damien M. Murphy
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vi | ElectronParamag.Reson.,2015,24,v–vi
CONTENTS
Cover
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4 Spectroscopically orthogonal spin labels and distance 1
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20 measurements in biomolecules
4. ober Maxim Yulikov
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11:1n 09 2 DEER in Gd(III)–nitroxide pairs 5
d o 3 Relaxation enhancement in the Dy(III)–nitroxide pairs 14
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sh 4 General discussion and future perspectives 24
ubli 5 Conclusion 28
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Acknowledgements 28
References 28
Computational approaches for simulating motional 32
EPR spectra
Vasily S. Oganesyan
1 Introduction 32
2 Approaches to model motional CW EPR spectra 35
3 Applications of the SLE approach and further 37
developments
4 Trajectory based EPR simulation approach 38
5 Bridging MD calculations with the simulation 44
of EPR spectra
6 Further advances in MD–EPR simulation approaches 52
7 Magnetic tensors by DFT calculations 56
8 Conclusions and future perspectives 56
ElectronParamag.Reson.,2015,24,vii–ix | vii
(cid:2)c TheRoyalSocietyofChemistry2015
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Acknowledgements 57
References 58
Towardsspintronicquantumtechnologieswithdopantsinsilicon 62
Gavin W. Morley
7 1 Introduction to phosphorus dopants in silicon (Si:P) 62
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02 2 Requirements and proposals for quantum technologies 63
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26 3 Atomic scale fabrication with scanning tunneling 68
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17 microscopy (STM)
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97 4 Bound excitons for dynamic nuclear polarization 68
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3 (DNP) and spin readout
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or Acknowledgements 73
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s.rs References 73
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4. ober 2 Borya1naIMnltaroddenuocvtiaonand Kenneth Rasmussen 77
11:10:4n 09 Oct 2AcknEoPwRlesdpgeecmtroesnctospy in ionic liquids 7998
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ESEEM of spin labels to study intermolecular interactions, 102
molecular assembly and conformation
Sergei A. Dzuba and Derek Marsh
1 Introduction 102
2 Methodology 103
3 Applications 110
4 Conclusions 119
Acknowledgements 120
References 120
Nucleic acid structure and dynamics: perspectives from 122
site-directed spin labeling
Yuan Ding, Phuong Nguyen, Narin S. Tangprasertchai,
Carolina Vazquez Reyes, Xiaojun Zhang and Peter Z. Qin
1 Introduction 122
viii | ElectronParamag.Reson.,2015,24,vii–ix
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2 Chemical strategies for introducing spin labels at 123
specific sites of nucleic acids
3 Structural and dynamic information derived from 126
singly-attached nitroxide spin labels
4 Deriving structural information using distances 133
measured with spin labels
5 Spin-labeling in NMR and EPR-NMR studies of 142
07 nucleic acids
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80- References 143
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8 Homogeneous catalytic transformations investigated by EPR 148
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or 3 Reactive intermediates 175
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s.rs 4 Conclusions and perspectives 188
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