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Record Nr. |
UNINA990004096930403321 |
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Autore |
Agazzi, Evandro <1934- > |
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Titolo |
Introduzione ai problemi dell'assiomatica / Evandro Agazzi |
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Pubbl/distr/stampa |
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Milano : Vita e pensiero, c1961 |
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Descrizione fisica |
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Collana |
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Pubblicazioni dell'Università cattolica del Sacro Cuore . Ser. 1. , Scienze filosofiche ; 4 |
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Disciplina |
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Locazione |
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Collocazione |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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2. |
Record Nr. |
UNINA9910143189503321 |
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Autore |
Rauk Arvi <1942-> |
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Titolo |
Orbital interaction theory of organic chemistry [[electronic resource] /] / by Arvi Rauk |
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Pubbl/distr/stampa |
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New York, : Wiley-Interscience, 2001 |
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ISBN |
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1-280-26470-5 |
9786610264704 |
0-470-35106-3 |
0-471-46184-9 |
0-471-22041-8 |
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Edizione |
[2nd ed.] |
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Descrizione fisica |
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1 online resource (360 p.) |
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Disciplina |
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Soggetti |
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Molecular orbitals |
Physical organic chemistry |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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"A Wiley-Interscience publication." |
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Nota di bibliografia |
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Includes bibliographical references (p. 313-324) and index. |
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Nota di contenuto |
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CONTENTS; 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 Schrödinger Equation (A.1) |
Fock 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; Hückel Approximation; Orbital Energies and Total Electronic Energy; Case Study of a Two-Orbital Interaction; Case 1: ε[sub(A)] = ε[sub(B)], S[sub(AB)] = 0 |
Case 2: ε[sub(A)] = ε[sub(B)], [sub(AB)] > 0, [sub(AB)] « 1Case 3: ε[sub(A)] > ε[sub(B)], S[sub(AB)] = 0; Case 4: ε[sub(A)] > ε[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 |
Interactions 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 |
C-X σ Bonds: X = C, N, O, F and X = F, Cl, Br, Iσ Bonds: Homolytic versus Heterolytic Cleavage; Heterolytic Cleavage of σ Bonds Involving C or H; Homolytic Cleavage of σ Bonds Involving C or H; Homonuclear σ Bonds C-C, N-N, O-O, F-F, Cl-Cl, Br-Br, and I-I; Interactions of σ Bonds; σ Bonds as Electron Donors or Acceptors; σ Bonds as Electron Acceptors; As a σ Acceptor; As a π Acceptor; σ Bonds as Electron Donors; As a σ Donor; As a π Donor; Bonding in Cyclopropane; 5 SIMPLE HÜCKEL MOLECULAR ORBITAL THEORY; Simple Hückel Assumptions |
Charge and Bond Order in SHMO Theory: (S[sub(AB)] = 0, One Orbital per Atom) |
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Sommario/riassunto |
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A 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 |
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computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction |
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