{"product_id":"discovering-chemistry-with-natural-bond-orbitals-9781118119969","title":"Discovering Chemistry With Natural Bond Orbitals","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eThis book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTrade Review\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e“Following this text’s clear explanations, even readers with limited backgrounds in quantum mechanics will learn how to perform sophisticated explorations of modern bonding and valency concepts.”  (\u003ci\u003eChimie Nouvelle\u003c\/i\u003e, 1 March 2013)\u003c\/p\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003ePreface  \u003cp\u003e\u003cb\u003e1 Getting Started\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Talking to your electronic structure system\u003c\/p\u003e \u003cp\u003e1.2 Helpful tools\u003c\/p\u003e \u003cp\u003e1.3 General $NBO keylist usage\u003c\/p\u003e \u003cp\u003e1.4 Producing orbital imagery\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Electrons in Atoms\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Finding the electrons in atomic wavefunctions\u003c\/p\u003e \u003cp\u003e2.2 Atomic orbitals and their graphical representation\u003c\/p\u003e \u003cp\u003e2.3 Atomic electron configurations\u003c\/p\u003e \u003cp\u003e2.4 How to find electronic orbitals and configurations in NBO output\u003c\/p\u003e \u003cp\u003e2.5 Natural Atomic Orbitals and the Natural Minimal Basis\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Atoms in Molecules\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Atomic orbitals in molecules\u003c\/p\u003e \u003cp\u003e3.2 Atomic configurations and atomic charges in molecules\u003c\/p\u003e \u003cp\u003e3.3 Atoms in open-shell molecules\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Hybrids and Bonds in Molecules\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Bonds and lone pairs in molecules\u003c\/p\u003e \u003cp\u003e4.2 Atomic hybrids and bonding geometry\u003c\/p\u003e \u003cp\u003e4.3 Bond polarity, electronegativity, and Bent's rule\u003c\/p\u003e \u003cp\u003e4.4 Electron-deficient 3-center bonds\u003c\/p\u003e \u003cp\u003e4.5 Open-shell Lewis structures\u003c\/p\u003e \u003cp\u003e4.6 Lewis-like structures in transition metal bonding\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Resonance Delocalization Corrections\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 The Natural Lewis Structure perturbative model\u003c\/p\u003e \u003cp\u003e5.2 2nd-order perturbative analysis of donor-acceptor interactions\u003c\/p\u003e \u003cp\u003e5.3 $DEL energetic analysis\u003c\/p\u003e \u003cp\u003e5.4 Delocalization tails of Natural Localized Molecular Orbitals\u003c\/p\u003e \u003cp\u003e5.5 How to $CHOOSE alternative Lewis structures\u003c\/p\u003e \u003cp\u003e5.6 Natural Resonance Theory\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Steric and Electrostatic Effects\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6.1 Nature and evaluation of steric interactions\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6.2 Electrostatic and dipolar analysis\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Nuclear and Electronic Spin Effects\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 NMR chemical shielding analysis\u003c\/p\u003e \u003cp\u003e7.2 NMR J-coupling analysis\u003c\/p\u003e \u003cp\u003e7.3 ESR spin-density distribution\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8 Coordination and Hyperbonding\u003c\/p\u003e \u003cp\u003e8.1 Lewis acid-base complexes\u003c\/p\u003e \u003cp\u003e8.2 Transition metal coordinate bonding\u003c\/p\u003e \u003cp\u003e8.3 Three-center, four-electron hyperbonding\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9 Intermolecular Interactions\u003c\/p\u003e \u003cp\u003e9.1 Hydrogen-bonded complexes\u003c\/p\u003e \u003cp\u003e9.2 Other donor-acceptor complexes\u003c\/p\u003e \u003cp\u003e9.3 Natural energy decomposition analysis\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10 Transition State Species and Chemical Reactions\u003c\/p\u003e \u003cp\u003e10.1 Ambivalent Lewis structures: the transition-state limit\u003c\/p\u003e \u003cp\u003e10.2 Example: bimolecular formation of formaldehyde\u003c\/p\u003e \u003cp\u003e10.3 Example: unimolecular isomerization of formaldehyde\u003c\/p\u003e \u003cp\u003e10.4 Example: SN2 halide exchange reaction\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11 Excited State Chemistry\u003c\/p\u003e \u003cp\u003e11.1 Getting to the “root” of the problem\u003c\/p\u003e \u003cp\u003e11.2 Illustrative applications to NO excitations\u003c\/p\u003e \u003cp\u003e11.3 Finding common ground: state-to-state NBO transferability\u003c\/p\u003e \u003cp\u003e11.4 NBO\/NRT description of excited state structure and reactivity\u003c\/p\u003e \u003cp\u003e11.5 Conical intersections and intersystem crossings\u003c\/p\u003e \u003cp\u003e\u003ci\u003eProblems and Exercises\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix A\u003c\/b\u003e: What's Under the Hood?\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix B\u003c\/b\u003e: Orbital Graphics: The NBOView Orbital Plotter\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix C\u003c\/b\u003e: Digging at the Details\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix D\u003c\/b\u003e: What if Something Goes Wrong?\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix E\u003c\/b\u003e: Atomic Units and Conversion Factors\u003c\/p\u003e","brand":"Wiley-Blackwell","offers":[{"title":"Default Title","offer_id":53186828599639,"sku":"9781118119969","price":70.16,"currency_code":"GBP","in_stock":true}],"url":"https:\/\/bookcurl.com\/products\/discovering-chemistry-with-natural-bond-orbitals-9781118119969","provider":"Book Curl","version":"1.0","type":"link"}