LEADER 05355nam 2200649Ia 450 001 9910143189503321 005 20170815123149.0 010 $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 608 $aElectronic books. 615 0$aMolecular orbitals. 615 0$aPhysical organic chemistry. 676 $a547.128 676 $a547/.128 700 $aRauk$b Arvi$f1942-$0923304 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143189503321 996 $aOrbital interaction theory of organic chemistry$92072050 997 $aUNINA LEADER 03830nam 22007455 450 001 9910482958103321 005 20200704050029.0 010 $a3-540-72816-3 024 7 $a10.1007/978-3-540-72816-0 035 $a(CKB)1000000000546520 035 $a(SSID)ssj0000466350 035 $a(PQKBManifestationID)12161498 035 $a(PQKBTitleCode)TC0000466350 035 $a(PQKBWorkID)10458366 035 $a(PQKB)10967398 035 $a(SSID)ssj0000317193 035 $a(PQKBManifestationID)11246649 035 $a(PQKBTitleCode)TC0000317193 035 $a(PQKBWorkID)10292647 035 $a(PQKB)11381855 035 $a(DE-He213)978-3-540-72816-0 035 $a(MiAaPQ)EBC3063862 035 $a(MiAaPQ)EBC6310797 035 $a(PPN)132867842 035 $a(EXLCZ)991000000000546520 100 $a20100301d2009 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt 182 $cc 183 $acr 200 10$aDictionary of Gems and Gemology$b[electronic resource] /$fby Mohsen Manutchehr-Danai 205 $a3rd ed. 2009. 210 1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2009. 215 $a1 online resource (1500 illus. eReference.) 225 1 $aSpringer reference 300 $aEditors from t.p. verso. 311 $a3-540-72817-1 311 $a3-540-72795-7 320 $aIncludes bibliographical references and index. 330 $aThe rapid growth of gemological sciences and mineralogy requires a comprehensive dictionary for gemologists, mineralogists, geologists, jewel dealers, industry, and hobbyists. The third edition of this dictionary contains about 24,000 entries ? about 4,000 more than the second edition. The comprehensive definitions are now completed by more than 1,500 charts, diagrams and figures. The author offers a one-stop reference to any matter dealing with gems and gemology. Review of the 1st edition, published in the March 2001 issue of CHOICE ?Detailed and highly technical, this work provides encyclopedic coverage of terms, techniques, places, and people related to gems and gemology. Each entry includes scientific and historical information, often illuminated by a line drawing. The volume?s strength lies in its comprehensive scope; it treats all aspects of gemology beginning with the gems themselves, elaborates on technical methods and procedures, explicates professional terminology, and identifies individuals and associated groups. Supplementing the text, 21 tables contain such relevant information as atomic weights, light spectrum, and geological timetables. Given its useful format and comprehensiveness, the book will serve as an invaluable reference source for practitioners and serious scholars in the field.? L. 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