{"product_id":"discovering-chemistry-with-natural-bond-orbitals-isbn-9781118119969","title":"Discovering Chemistry With Natural Bond Orbitals","description":"This 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 Preface 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  \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  \u003cp\u003e\u003cb\u003eFRANK WEINHOLD, PhD,\u003c\/b\u003e is Emeritus Professor of Physical and Theoretical Chemistry at the University of Wisconsin–Madison. Professor Weinhold has served on the editorial advisory boards of the International Journal of Quantum Chemistry and Russian Journal of Physical Chemistry. He is the author of more than 170 technical publications and software packages, including the natural bond orbital program.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eCLARK R. LANDIS, PhD,\u003c\/b\u003e is Professor of Inorganic Chemistry at the University of Wisconsin–Madison. He has received teaching and lectureship awards for his contributions to chemical education. Dr. Landis's research focuses on catalysis in transition metal complexes.\u003c\/p\u003e  \u003cp\u003e\u003cb\u003eLearn how to investigate chemical bonding questions using modern NBO computational methods\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eUsing the latest computational technology, this practical how-to guide to chemical discovery introduces readers to natural bond orbital (NBO) concepts, strategies, and practical implementations. Without resorting to complex mathematics and programming, readers will learn how to fully leverage the NBO 5.9 computer program to re-express complex multi-electron wave functions in terms of intuitive chemical concepts and orbital imagery.\u003c\/p\u003e \u003cp\u003eDiscovering Chemistry with Natural Bond Orbitals begins with an introductory chapter that sets forth the basics, including how to produce orbital imagery. Next, the authors cover such critical topics as:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eElectrons in atoms\u003c\/li\u003e \u003cli\u003eHybrids and bonds in molecules\u003c\/li\u003e \u003cli\u003eSteric and electrostatic effects\u003c\/li\u003e \u003cli\u003eAtoms in molecules\u003c\/li\u003e \u003cli\u003eResonance delocalization corrections\u003c\/li\u003e \u003cli\u003eNuclear and electronic spin effects\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003eEach chapter ends with problems and exercises that enable readers to apply NBO methods to investigate chemical bonds, their intrinsic energies, and the corresponding dissociation energies that are relevant in reactivity problems. There are also worked-out examples and sample input and output throughout the text to help guide and support readers in their own investigations. In addition, the text features numerous sidebars and links to websites and other texts where more in-depth information can be found on individual topics.\u003c\/p\u003e \u003cp\u003eThere are five appendices at the end of the text filled with useful supplementary material, including Appendix D, \"What if Something Goes Wrong?\", to help readers solve common problems that arise in NBO investigations.\u003c\/p\u003e \u003cp\u003eFollowing 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.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989073641701,"sku":"NP9781118119969","price":99.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781118119969.jpg?v=1761782687","url":"https:\/\/k12savings.com\/es\/products\/discovering-chemistry-with-natural-bond-orbitals-isbn-9781118119969","provider":"K12savings","version":"1.0","type":"link"}