| Description |
xii, 319 pages : illustrations ; 24 cm |
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text txt rdacontent |
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unmediated n rdamedia |
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volume nc rdacarrier |
| Summary |
"This book is about chemical bonds, their intrinsic energies and the corresponding dissociation energies which are relevant in reactivity problems; it is the first book to detail relatively uncomplicated but physically meaningful approaches to molecular properties, an area important to help understand chemical principles and predict chemical properties. The primary goal of this book is to enable students to gain proficiency in using the NBO program to re-express complex many-electron wavefunctions in terms of intuitive chemical concepts and orbital imagery, with minimal distractions from underlying mathematical or programming details"-- Provided by publisher. |
| Note |
Includes index. |
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Machine generated contents note: Preface 1 Getting Started 1.1 Talking to your electronic structure system 1.2 Helpful tools 1.3 General $NBO keylist usage 1.4 Producing orbital imagery Problems and Exercises 2 Electrons in Atoms 2.1 Finding the electrons in atomic wavefunctions 2.2 Atomic orbitals and their graphical representation 2.3 Atomic electron configurations 2.4 How to find electronic orbitals and configurations in NBO output 2.5 Natural Atomic Orbitals and the Natural Minimal Basis Problems and Exercises 3 Atoms in Molecules 3.1 Atomic orbitals in molecules 3.2 Atomic configurations and atomic charges in molecules 3.3 Atoms in open-shell molecules Problems and Exercises 4 Hybrids and Bonds in Molecules 4.1 Bonds and lone pairs in molecules 4.2 Atomic hybrids and bonding geometry 4.3 Bond polarity, electronegativity, and Bent's rule 4.4 Hypovalent three-center bonds 4.5 Open-shell Lewis structures 4.6 Lewis-like structures in transition metal bonding Problems and Exercises 5 Resonance Delocalization Corrections 5.1 The Natural Lewis Structure perturbative model 5.2 2nd-order perturbative analysis of donor-acceptor interactions 5.3 $DEL energetic analysis 5.4 Delocalization tails of Natural Localized Molecular Orbitals 5.5 How to $CHOOSE alternative Lewis structures 5.6 Natural Resonance Theory Problems and Exercises 6 Steric and Electrostatic Effects 6.1 Nature and evaluation of steric interactions 6.2 Electrostatic and dipolar analysis Problems and Exercises 7 Nuclear and Electronic Spin Effects 7.1 NMR chemical shielding analysis 7.2 NMR J-coupling analysis 7.3 ESR spin-density distribution Problems and Exercises 8 Coordination and Hyperbonding 8.1 Lewis acid-base complexes 8.2 Transition metal coordinate bonding 8.3 Three-center, four-electron hyperbonding Problems and Exercises 9 Intermolecular Interactions 9.1 Hydrogen-bonded complexes 9.2 Other donor-acceptor complexes 9.3 Natural energy decomposition analysis Problems and Exercises 10 Transition State Species and Chemical Reactions 10.1 Ambivalent Lewis structures: the transition-state limit 10.2 Example: bimolecular formation of formaldehyde 10.3 Example: unimolecular isomerization of formaldehyde 10.4 Example: SN2 halide exchange reaction Problems and Exercises 11 Excited State Chemistry 11.1 Getting to the "root" of the problem 11.2 Illustrative applications to NO excitations 11.3 Finding common ground: state-to-state NBO transferability 11.4 NBO/NRT description of excited state structure and reactivity 11.5 Conical intersections and intersystem crossings Problems and ExercisesAppendix A: What's Under the Hood?Appendix B: Orbital Graphics: The NBOView Orbital PlotterAppendix C: Digging at the DetailsAppendix D: What if Something Goes Wrong?Appendix E: Atomic Units and Conversion Factors. |
| Subject |
Chemical bonds.
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Molecular orbitals.
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Chemical bonds. (OCoLC)fst00852856
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Molecular orbitals. (OCoLC)fst01024817
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| Added Author |
Landis, Clark R., 1956-
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| ISBN |
9781118119969 (pbk.) |
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1118119967 (pbk.) |
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