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Discovering chemistry with natural bond orbitals / by Frank Weinhold, Clark R. Landis
Contributor(s): Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Hoboken, N.J : Wiley, 2012Description: Online-RessourceISBN:- 9781280778674
- 1280778679
- 9781118229163
- 9781118229101
- 541.28
- 541/.28 23
- SCI013050
- QD461
Contents:
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"--PPN: PPN: 809709384Package identifier: Produktsigel: ZDB-30-PAD | ZDB-30-PQE
Discovering Chemistry with Natural Bond Orbitals; Contents; 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 molecules3.1.1 Atomic Orbital Interactions in Hydrogen Fluoride; 3.1.2 Visualizing Atomic Orbital Interactions with PNAOs; 3.2 Atomic configurations and atomic charges in molecules; 3.3 Atoms in open-shell molecules; 3.3.1 HF+ Radical Cation; 3.3.2 Ozone; Problems and exercises; 4 Hybrids and Bonds in Molecules; 4.1 Bonds and lone pairs in molecules; 4.1.1 Hydrogen Fluoride; 4.1.2 Methanol; 4.1.3 Formamide; 4.2 Atomic hybrids and bonding geometry; 4.2.1 Hydrogen Fluoride; 4.2.2 Methanol and Formamide: Hybrid Directionality and Bond Bending
4.3 Bond polarity, electronegativity, and Bent's rule4.4 Hypovalent three-center bonds; 4.5 Open-shell Lewis structures and spin hybrids; 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 Second-order perturbative analysis of donor-acceptor interactions; 5.3 Del energetic analysis [integrated ESS/NBO only]; 5.4 Delocalization tails of natural localized molecular orbitals; 5.5 How to CHOOSE alternative Lewis structures; 5.6 Natural resonance theory
Problems and exercises6 Steric and Electrostatic Effects; 6.1 Nature and evaluation of steric interactions; 6.2 Electrostatic and dipolar analysis; 6.2.1 Natural Coulombic Energy; 6.2.2 Natural DIPOLE 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; 8.1.1 Coordinative s-Bonding in Dimers of AlCl3; 8.1.2 Coordinative π-Bonding in BH2NH2; 8.1.3 Coordinative σ-Bonding in BF3:NH3
8.2 Transition metal coordinate bonding8.3 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
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