Natural Resonance Theory of Chemical Reaction Mechanisms

Inbunden, Engelska, 2027

2 319 kr

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Quantitative resonance-based mechanistic analysis for modern chemical reaction pathways Traditional arrow-pushing models offer qualitative intuition but lack quantitative rigor for describing electronic rearrangements in chemical reactions. Natural Resonance Theory of Chemical Reaction Mechanisms applies modern NRT methodology, built on the Natural Bond Orbital framework, to derive detailed electronic mechanisms along full reaction pathways using Pauling-type resonance conceptions grounded in first-principles quantum chemical calculations. The book systematically covers NRT theoretical foundations, computational implementation in programs such as Gaussian, GAMESS, and ORCA, and applications spanning organic, inorganic, radical, and transition-state processes. Readers gain quantitative tools for assessing resonance weights, bond orders, valency, and bond polarity across classic reactions of the synthetic literature. The book also provides: Rigorous methodology for generating idealized Lewis resonance structures from electronic density matrices and calculating their quantitative resonance weightsStep-by-step computational protocols applicable within widely used electronic structure programs including Gaussian, GAMESS, and ORCADetailed mechanistic analyses of classic organic, inorganic, and radical reactions drawn from the synthetic chemistry literatureQuantitative measures of bond order, valency, and bond polarity that move beyond qualitative arrow-pushing approximationsCoverage of transition-state processes and full reaction pathway analysis using Pauling-type resonance conceptionsResearchers and practitioners in chemistry, biochemistry, molecular physics, and pharmacy will find this book an authoritative reference for NRT-based mechanistic analysis. Upper-level undergraduate and graduate students seeking rigorous, quantitative approaches to electronic reaction mechanisms will also benefit from its systematic treatment.

Produktinformation

Utgivningsdatum2027-01-18
FormatInbunden
SpråkEngelska
FörlagJohn Wiley & Sons Inc
ISBN9781394431731

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Fysikalisk kemi inom Naturvetenskap och teknik

Frank Weinhold, PhD, is Emeritus Professor of Chemistry at the University of Wisconsin–Madison and pioneer of Natural Bond Orbital theory. A Fellow of both the Royal Society of Chemistry and the AAAS, he is also a recipient of the Alfred P. Sloan and Camille Dreyfus awards. Eric D. Glendening, PhD, is Professor of Chemistry at Indiana State University, where he served as department chair for over a decade. A leading figure in computational chemistry and co-author of key versions of the NBO software, he is a recipient of Indiana State's President's Medal and multiple teaching awards.

Preface 41 Localized Conceptions of Reactivity and Mechanism 51.1 Historical Preliminaries 51.2 NBO/NRT Concepts of Chemical Reactivity 131.3 Illustrative Example: SN2 Reaction 161.4 Illustrative Example: Cope Rearrangement Reaction 202 Resonance Properties of Individual Species 302.1 Introduction: NRT Analysis of Molecules and Complexes 302.2 Aromatic Resonance in Benzene and Pyridine Substrates 322.3 Acid/Base Effects on Aromatic Species 352.4 Substituent Effects on Aromatic Species 372.5 Metal Coordination of Aromatic Species 392.6 Metal-Substituted Aromatic Species 413 Conformational and Related Isomerization Reactions 443.1 Torsional Rotation about Single Bonds 443.2 Configurational Isomerism about Double Bonds 513.3 Stereoisomerism 544 Click Chemistry Reactions 614.1 Introduction to Click Chemistry Concepts 614.2 1,3-Dipolar Additions 624.3 Diels-Alder Reaction 674.4 Synopsis: Common Features of Click Reactions 715 Proton Transfer Reactions 735.1 Introduction to H+ Transfer Reactions 735.2 Hydrogen Bonding 755.3 Halogen and Related X-ogen Bonding Phenomena 845.4 Coupled H-Transfer Reactions: Grotthuss Chain Convoys 896 Substitution Reactions 966.1 Introduction: Adding/Eliminating Substituent Groups 966.2 Ziegler-Natta Polymerization 976.3 E2 Elimination: Ethanol Dehydration 1026.4 Friedel-Crafts Aromatic Substitution 1066.5 Hydroamination Reaction 1126.6 Hydroboration Reaction 1177 Rearrangement Reactions 1257.1 Introduction: Altering/Rearranging Functional Groups 1257.2 Curtius Rearrangement 1267.3 Claisen and Related Pericyclic Rearrangements 1307.4 Wittig Reaction 1377.5 Wolff-Kishner Reaction 1447.6 Beckmann Rearrangement 1508 Condensation Reactions 1558.1 Introduction: Alterations with Byproduct Elimination 1558.2 Aldol Condensation 1568.3 Barton-Kellogg Reaction 1618.4 Dipeptide Condensation 1688.5 Palladium-Oxidase Reactions 1729 Open-Shell and Other Reaction Types 1799.1 Introduction: Radical Symmetry-Breaking and Other Twists 1799.2 Cyclobutanol Photoionization 1819.3 Birch Reduction 1859.4 Borodin Reaction 1959.5 Luminol Reaction 2009.6 Elephant Toothpaste Reaction 2059.7 Maillard Reaction 2109.8 Free-Radical Chain Reactions 2149.9 Volcanic Bond Dissociation 2209.10 Cycloaromatization Reactions 2259.11 H-Bond Isomerizations 2329.12 Electrical Conduction 23610 Concluding Overview 254App. A Introduction to Quantum Chemistry Methods 257A.1 Modern Methods and Basis Sets 257A.2 Modern Computer Programs with NBO/NRT Interfacing 258App. B Introduction to NBO/NRT Analysis 260B.1 NBO Origins 260B.2 NBO Perturbation Theory of Resonance-Type Interactions 263B.3 Natural Resonance Theory Origins and Reboot 263B.4 A Look Forward: Linear-Scaling NBO Search 264App. C Introduction to IRC Reaction Path Search 268C.1 Stationary r0, ts0, p0 Points of Ground-State Elementary Reactions 268C.2 QST2, QST3, and TS Optimizations in Gaussian-16 268C.3 IRC Search Options in Gaussian-16 269App. D Supplementary Information 270INDEX keyword entries 271[Wiley materials] 292