LEADER 05194nam 2200757Ia 450 001 9910825359403321 005 20200520144314.0 010 $a9786611938604 010 $a9781281938602 010 $a1281938602 010 $a9780470405918 010 $a0470405910 010 $a9780470405895 010 $a0470405899 035 $a(CKB)1000000000556009 035 $a(EBL)380439 035 $a(OCoLC)299033635 035 $a(SSID)ssj0000107348 035 $a(PQKBManifestationID)11114256 035 $a(PQKBTitleCode)TC0000107348 035 $a(PQKBWorkID)10008705 035 $a(PQKB)11056532 035 $a(MiAaPQ)EBC380439 035 $a(Au-PeEL)EBL380439 035 $a(CaPaEBR)ebr10257600 035 $a(CaONFJC)MIL193860 035 $a(OCoLC)228676673 035 $a(FINmELB)ELB178321 035 $a(Perlego)2751636 035 $a(EXLCZ)991000000000556009 100 $a20080520d2009 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aAtomic charges, bond properties, and molecular energies /$fSandor Fliszar 205 $a1st ed. 210 $aHoboken, N.J. $cWiley$dc2009 215 $a1 online resource (248 p.) 300 $aDescription based upon print version of record. 311 08$a9780470376225 311 08$a0470376228 320 $aIncludes bibliographical references (p. 219-229) and index. 327 $aATOMIC CHARGES, BOND PROPERTIES, AND MOLECULAR ENERGIES; CONTENTS; PREFACE; DEDICATION AND ACKNOWLEDGMENTS; I CHARGE DISTRIBUTIONS; 1 INTRODUCTION; 1.1 The Bond Energy Model; 1.2 Scope; 2 THEORETICAL BACKGROUND; 2.1 The Hartree-Fock Approximation; 2.2 Hartree-Fock-Roothaan Orbitals; 2.3 Configuration Interaction Calculations; 3 CORE AND VALENCE ELECTRONS; 3.1 Introduction; 3.2 Atomic Core and Valence Regions; 3.3 The Valence Region Energy of Atoms; 3.4 Summary; 4 THE VALENCE REGION OF MOLECULES; 4.1 Model; 4.2 The Core-Valence Separation in Real Space 327 $a4.3 Formula for the Valence Region Energy4.4 Interface with the Orbital Model; 4.5 Approximation for the Valence Energy; 4.6 Perturbation of the Valence Region; 4.7 Summary; 5 INDUCTIVE EFFECTS; ATOMIC CHARGES; 5.1 Introduction; 5.2 The Inductive Effects; 5.3 Meaningful Atomic Charges; 5.4 Selected Reference Net Atomic Charges; 6 ATOMIC CHARGES AND NMR SHIFTS; 6.1 Scope; 6.2 Introduction; 6.3 Merits of Charge-Shift Relationships; 6.4 Aromatic Hydrocarbons; 6.5 Relationships Involving sp(3) Carbon Atoms; 6.6 Relationships Involving Olefinic Carbons; 6.7 Carbon Bonded to Nitrogen or Oxygen 327 $a6.8 Correlations Involving N-15 NMR Shifts6.9 Correlations Involving O-17 Atoms; 6.10 Summary; 7 CHARGES AND IONIZATION POTENTIALS; 7.1 Conclusion; 8 POPULATION ANALYSIS; 8.1 The Standard Mulliken Formula; 8.2 Modified Population Analysis; 8.3 An Adequate Approximation; 8.4 Conclusions; II CHEMICAL BONDS: ENERGY CALCULATIONS; 9 THERMOCHEMICAL FORMULAS; 9.1 Basic Formulas; 9.2 Zero-Point and Heat Content Energies; 9.3 Concluding Remarks; 10 THE CHEMICAL BOND: THEORY (I); 10.1 Synopsis; 10.2 Nonbonded Interactions; 10.3 Reference Bonds; 10.4 Bond Energy: Working Formulas 327 $a10.5 Basic Theoretical Parameters10.6 Saturated Molecules; 11 THE CHEMICAL BOND: THEORY (II); 11.1 Valence Atomic Orbital Centroids; 11.2 Unsaturated Systems; 11.3 Recapitulation; 12 BOND DISSOCIATION ENERGIES; 12.1 Scope; 12.2 Theory; 12.3 Nonbonded Interactions; 12.4 Selected Reorganizational Energies; 12.5 Applications; 12.6 Conclusion; III APPLICATIONS; 13 SATURATED HYDROCARBONS; 13.1 Acyclic Alkanes; 13.2 Cycloalkanes; 14 UNSATURATED HYDROCARBONS; 14.1 Olefins; 14.2 Aromatic Molecules; 15 NITROGEN-CONTAINING MOLECULES; 15.1 Amines: Charges of the Carbon Atoms 327 $a15.2 Nitrogen Charges and Bond Energies15.3 Results; 16 OXYGEN-CONTAINING MOLECULES; 16.1 Ethers; 16.2 Alcohols; 16.3 Carbonyl Compounds; 17 PERSPECTIVES; APPENDIX: WORKING FORMULAS; A.1 Charge-NMR Shift Correlations; A.2 General Energy Formulas; A.3 Bond Energy Formulas; BIBLIOGRAPHY; INDEX 330 $aThe first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologis 606 $aChemical bonds 606 $aAtomic theory 615 0$aChemical bonds. 615 0$aAtomic theory. 676 $a541 676 $a541.224 686 $aVE 5300$2rvk 686 $aVK 5700$2rvk 700 $aFliszar$b Sandor$069462 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910825359403321 996 $aAtomic charges, bond properties, and molecular energies$93961334 997 $aUNINA