LEADER 05322nam 2200637Ia 450 001 9910831075703321 005 20230607214045.0 010 $a1-280-26470-5 010 $a9786610264704 010 $a0-470-35106-3 010 $a0-471-46184-9 010 $a0-471-22041-8 035 $a(CKB)111087027121364 035 $a(EBL)219006 035 $a(OCoLC)122371504 035 $a(SSID)ssj0000215926 035 $a(PQKBManifestationID)11199541 035 $a(PQKBTitleCode)TC0000215926 035 $a(PQKBWorkID)10194017 035 $a(PQKB)10989825 035 $a(MiAaPQ)EBC219006 035 $a(EXLCZ)99111087027121364 100 $a20000428d2001 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aOrbital interaction theory of organic chemistry$b[electronic resource] /$fby Arvi Rauk 205 $a2nd ed. 210 $aNew York $cWiley-Interscience$d2001 215 $a1 online resource (360 p.) 300 $a"A Wiley-Interscience publication." 311 $a0-471-35833-9 320 $aIncludes bibliographical references (p. 313-324) and index. 327 $aCONTENTS; PREFACE; 1 SYMMETRY AND STEREOCHEMISTRY; Purpose; Definition of a Group; Molecular Point Groups; Schoenflies Notation; Interrelations of Symmetry Elements; Type Classification; Isomerism and Measurements; Stereoisomerism of Molecules; Stereotopic Relationships of Groups in Molecules; Asymmetric Synthesis and Stereochemistry; NMR and Stereochemistry; Symmetry and Structural Parameters; Note on Hybridization; Symmetry and Orbitals; Atomic Orbitals; Molecular and Group Orbitals; In What Combination?; 2 MOLECULAR ORBITAL THEORY; Introduction; Electronic Schro?dinger Equation (A.1) 327 $aFock Equations (A.42)The Basis Set (STO-3G, 6-31G*, and All That); Orbital Energies and Orbitals; Representation of MOs; Total Energies and the Hartree-Fock Limit; Successes and Failures of Hartree-Fock Theory; Beyond Hartree-Fock; Density Functional Theory; Geometry Optimization; Normal Coordinates and Harmonic Frequency Analysis; Zero Point Vibrational Energies; 3 ORBITAL INTERACTION THEORY; Relationship to Hartree-Fock Equations; Hu?ckel Approximation; Orbital Energies and Total Electronic Energy; Case Study of a Two-Orbital Interaction; Case 1: ?[sub(A)] = ?[sub(B)], S[sub(AB)] = 0 327 $aCase 2: ?[sub(A)] = ?[sub(B)], [sub(AB)] > 0, [sub(AB)] « 1Case 3: ?[sub(A)] > ?[sub(B)], S[sub(AB)] = 0; Case 4: ?[sub(A)] > ?[sub(B)], S[sup(AB)] > 0; Effect of Overlap; Energetic Effect of Overlap; Orbital Effect of Overlap; First Look at Bonding; Relationship to Perturbation Theory; Generalizations for Intermolecular Interactions; Energy and Charge Distribution Changes from Orbital Interaction; Four-Electron, Two-Orbital Interaction; Three-Electron, Two-Orbital Interaction; Two-Electron, Two-Orbital Interaction; One-Electron, Two-Orbital Interaction; Zero-Electron, Two-Orbital Interaction 327 $aInteractions between Molecules: Many Electrons, Many OrbitalsGeneral Principles Governing the Magnitude of h[sub(AB)] and S[sub(AB)]; Interactions of MOs; Electrostatic Effects; Group Orbitals; Zero-Coordinated Atoms; Monocoordinated Atoms; Dicoordinated Atoms; Tricoordinated Atoms; Tetracoordinated Atoms; Assumptions for Application of Qualitative MO Theory; Example: Carbonyl Group; Construction of Interaction Diagram; Interpretation of Interaction Diagram; Chemical Reactivity; Why Does It Work and When Might it Not?; 4 SIGMA BONDS AND ORBITAL INTERACTION THEORY 327 $aC-X ? Bonds: X = C, N, O, F and X = F, Cl, Br, I? Bonds: Homolytic versus Heterolytic Cleavage; Heterolytic Cleavage of ? Bonds Involving C or H; Homolytic Cleavage of ? Bonds Involving C or H; Homonuclear ? Bonds C-C, N-N, O-O, F-F, Cl-Cl, Br-Br, and I-I; Interactions of ? Bonds; ? Bonds as Electron Donors or Acceptors; ? Bonds as Electron Acceptors; As a ? Acceptor; As a ? Acceptor; ? Bonds as Electron Donors; As a ? Donor; As a ? Donor; Bonding in Cyclopropane; 5 SIMPLE HU?CKEL MOLECULAR ORBITAL THEORY; Simple Hu?ckel Assumptions 327 $aCharge and Bond Order in SHMO Theory: (S[sub(AB)] = 0, One Orbital per Atom) 330 $aA practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction 606 $aMolecular orbitals 606 $aPhysical organic chemistry 615 0$aMolecular orbitals. 615 0$aPhysical organic chemistry. 676 $a547.128 676 $a547/.128 700 $aRauk$b Arvi$f1942-$01605710 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910831075703321 996 $aOrbital interaction theory of organic chemistry$93931109 997 $aUNINA