{"product_id":"discovering-chemistry-with-natural-bond-orbitals-paperback-softback-9781118119969","title":"Discovering Chemistry With Natural Bond Orbitals (Paperback \/ softback) 9781118119969","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eDiscovering Chemistry With Natural Bond Orbitals\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eFrank Weinhold (Author), Clark R. Landis (Author)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9781118119969, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePaperback \/ softback, published 27 July 2012\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e352 pages\u003cbr\u003e23.6 x 15.8 x 1.8 cm, 0.517 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\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\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\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. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a \"look under the hood\" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.\u003cbr\u003e \u003cbr\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePreface xi \u003cp\u003e\u003cb\u003e1 Getting Started 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Talking to your electronic structure system 1\u003c\/p\u003e \u003cp\u003e1.2 Helpful tools 3\u003c\/p\u003e \u003cp\u003e1.3 General $NBO keylist usage 4\u003c\/p\u003e \u003cp\u003e1.4 Producing orbital imagery 6\u003c\/p\u003e \u003cp\u003eProblems and exercises 8\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Electrons in Atoms 10\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Finding the electrons in atomic wavefunctions 10\u003c\/p\u003e \u003cp\u003e2.2 Atomic orbitals and their graphical representation 13\u003c\/p\u003e \u003cp\u003e2.3 Atomic electron configurations 18\u003c\/p\u003e \u003cp\u003e2.4 How to find electronic orbitals and configurations in NBO output 23\u003c\/p\u003e \u003cp\u003e2.5 Natural atomic orbitals and the natural minimal basis 29\u003c\/p\u003e \u003cp\u003eProblems and exercises 31\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Atoms in Molecules 34\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Atomic orbitals in molecules 35\u003c\/p\u003e \u003cp\u003e3.2 Atomic configurations and atomic charges in molecules 39\u003c\/p\u003e \u003cp\u003e3.3 Atoms in open-shell molecules 44\u003c\/p\u003e \u003cp\u003eProblems and exercises 49\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Hybrids and Bonds in Molecules 51\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Bonds and lone pairs in molecules 52\u003c\/p\u003e \u003cp\u003e4.2 Atomic hybrids and bonding geometry 60\u003c\/p\u003e \u003cp\u003e4.3 Bond polarity, electronegativity, and Bent’s rule 71\u003c\/p\u003e \u003cp\u003e4.4 Hypovalent three-center bonds 78\u003c\/p\u003e \u003cp\u003e4.5 Open-shell Lewis structures and spin hybrids 82\u003c\/p\u003e \u003cp\u003e4.6 Lewis-like structures in transition metal bonding 86\u003c\/p\u003e \u003cp\u003eProblems and exercises 89\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Resonance Delocalization Corrections 92\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 The natural Lewis structure perturbative model 93\u003c\/p\u003e \u003cp\u003e5.2 Second-order perturbative analysis of donor–acceptor interactions 96\u003c\/p\u003e \u003cp\u003e5.3 $Del energetic analysis [integrated ESS\/NBO only] 105\u003c\/p\u003e \u003cp\u003e5.4 Delocalization tails of natural localized molecular orbitals 113\u003c\/p\u003e \u003cp\u003e5.5 How to $CHOOSE alternative Lewis structures 117\u003c\/p\u003e \u003cp\u003e5.6 Natural resonance theory 123\u003c\/p\u003e \u003cp\u003eProblems and exercises 133\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Steric and Electrostatic Effects 135\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Nature and evaluation of steric interactions 136\u003c\/p\u003e \u003cp\u003e6.2 Electrostatic and dipolar analysis 145\u003c\/p\u003e \u003cp\u003eProblems and exercises 153\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Nuclear and Electronic Spin Effects 155\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 NMR chemical shielding analysis 156\u003c\/p\u003e \u003cp\u003e7.2 NMR J-coupling analysis 162\u003c\/p\u003e \u003cp\u003e7.3 ESR spin density distribution 168\u003c\/p\u003e \u003cp\u003eProblems and exercises 173\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Coordination and Hyperbonding 176\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Lewis acid–base complexes 178\u003c\/p\u003e \u003cp\u003e8.2 Transition metal coordinate bonding 193\u003c\/p\u003e \u003cp\u003e8.3 Three-center, four-electron hyperbonding 204\u003c\/p\u003e \u003cp\u003eProblems and exercises 206\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Intermolecular Interactions 209\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9.1 Hydrogen-bonded complexes 210\u003c\/p\u003e \u003cp\u003e9.2 Other donor–acceptor complexes 217\u003c\/p\u003e \u003cp\u003e9.3 Natural energy decomposition analysis 223\u003c\/p\u003e \u003cp\u003eProblems and exercises 227\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Transition State Species and Chemical Reactions 231\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e10.1 Ambivalent Lewis structures: the transition-state limit 232\u003c\/p\u003e \u003cp\u003e10.2 Example: bimolecular formation of formaldehyde 236\u003c\/p\u003e \u003cp\u003e10.3 Example: unimolecular isomerization of formaldehyde 243\u003c\/p\u003e \u003cp\u003e10.4 Example: SN2 halide exchange reaction 246\u003c\/p\u003e \u003cp\u003eProblems and exercises 249\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Excited State Chemistry 252\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e11.1 Getting to the “root” of the problem 252\u003c\/p\u003e \u003cp\u003e11.2 Illustrative applications to NO excitations 256\u003c\/p\u003e \u003cp\u003e11.3 Finding common ground: NBO versus MO state-to-state transferability 269\u003c\/p\u003e \u003cp\u003e11.4 NBO\/NRT description of excited-state structure and reactivity 277\u003c\/p\u003e \u003cp\u003e11.5 Conical intersections and intersystem crossings 282\u003c\/p\u003e \u003cp\u003eProblems and exercises 289\u003c\/p\u003e \u003cp\u003eAppendix A: What’s Under the Hood? 297\u003c\/p\u003e \u003cp\u003eAppendix B: Orbital Graphics: The NBOView Orbital Plotter 300\u003c\/p\u003e \u003cp\u003eAppendix C: Digging at the Details 302\u003c\/p\u003e \u003cp\u003eAppendix D: What If Something Goes Wrong? 304\u003c\/p\u003e \u003cp\u003eAppendix E: Atomic Units (a.u.) and Conversion Factors 307\u003c\/p\u003e \u003cp\u003eIndex 309\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley","offers":[{"title":"Brand New","offer_id":52503039508760,"sku":"9781118119969","price":55.99,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9781118119969.jpg?v=1786324997","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/discovering-chemistry-with-natural-bond-orbitals-paperback-softback-9781118119969","provider":"Freshly Printed Books","version":"1.0","type":"link"}