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049 _aMAIN
245 0 0 _aEffects of electric fields on structure and reactivity :
_bnew horizons in chemistry /
_cedited by Sason Shaik, Thijs Stuyver.
264 1 _aCambridge :
_bRoyal Society of Chemistry,
_c2021.
300 _a1 online resource
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
490 1 _aTheoretical and computational chemistry ;
_v21
588 0 _aPrint version record.
520 _aElectric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels-Alder reaction, which involves two simultaneous C-C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind - and demonstrations of the effect of - electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
505 0 _aCover -- Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry -- Preface -- Contents -- Chapter 1 -- Introduction to the Book -- 1.1 Introduction -- 1.1.1 The Chapters that Make this Book -- 1.1.2 Glossary of Electric Fields Types -- Abbreviations and Glossary of Terms -- References -- Chapter 2 -- The Impact of Electric Fields on Chemical Structure and Reactivity -- 2.1 Introduction -- 2.2 Atoms in External Electric Fields -- Removal of Forbidden- orbital Mixing -- 2.3 Bonds in External Electric Fields -- 2.3.1 Homonuclear Bonds in OEEFs: The MO Perspective
505 8 _a2.4.2 Examples of How Chemical Reactions Behave Under OEEFs -- 2.4.2.1 Diels-Alder Reactions in OEEF -- VBSCD Predictions -- 2.4.2.2 Diels-Alder Reactions in OEEF -- Computational Results -- 2.4.2.3 Diels-Alder Reactions in OEEF -- Mechanistic Crossover -- 2.4.3 Selectivity Controls of Diels-Alder Reactions by OEEFs Applied Off the Reaction- Axis -- 2.4.3.1 Y- OEEF Controls Exo/Endo Selectivity of Diels-Alder Reactions -- 2.4.3.2 X- OEEF Controls Chiral Discrimination in Diels-Alder Reactions -- 2.4.3.3 Summary of Global Controls of the Diels-Alder Reaction
505 8 _a2.4.4 Experimental/Theoretical Support for the Predicted OEEF Effects on the Diels-Alder Reaction -- 2.4.5 OEEF Effects in Other Reactions -- 2.4.5.1 OEEF- induced Regioselectivity During Bond Activation by a Model Active Species of Cytochrome P450 -- 2.4.5.2 Spin- state Selectivity in H- abstraction by Nonheme Complexes Under OEEFs -- 2.4.5.3 The Menshutkin Methyl Transfer Reaction Under OEEF -- 2.4.5.4 OEEF Acts as Tweezers that Fix the Orientation of Halogen Bonds and Stimulate Ionic Displacements by Nucleophilic Attack ...
505 8 _a2.4.5.5 Mechanistic and Rate Control in Oxidative Addition Reactions of Divalent Palladium (0) Complexes -- 2.5 Experimental Results Showing Product Selectivity Control by IEF and D- LEF -- 2.6 Dopamine Formation by CYP2D6 -- Directives and Dilemmas of the LEFs of Protein -- 2.7 OEEFs in the Presence of Solvents -- 2.7.1 The Menshutkin Reaction in Solvents -- 2.8 Summary -- Chemical Reactivity in the Presence of Electric Fields -- 2.9 Prospects -- Acknowledgements -- References -- Chapter 3 -- Experimentally Harnessing Electric Fields in Chemical Transformations -- 3.1 Introduction
590 _aAdded to collection customer.56279.3
650 0 _aElectric fields.
_921695
650 0 _aElectrochemistry.
_915344
650 6 _aChamps �electriques.
_921696
650 6 _a�Electrochimie.
_915347
650 7 _aElectric fields.
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_0(OCoLC)fst00904783
_921695
650 7 _aElectrochemistry.
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_0(OCoLC)fst00906371
_915344
655 0 _aElectronic books.
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655 4 _aElectronic books.
_93907
700 1 _aShaik, Sason S.,
_d1943-
_eeditor.
_921697
700 1 _aStuyver, Thijs,
_eeditor.
_921698
776 0 8 _iPrint version:
_tEffects of electric fields on structure and reactivity.
_dCambridge : Royal Society of Chemistry, 2021
_z9781839163043
_w(OCoLC)1233300340
830 0 _aRSC theoretical and computational chemistry series ;
_v21.
_915235
856 4 0 _3EBSCOhost
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