The Resource Orbital interaction theory of organic chemistry, Arvi Rauk

Orbital interaction theory of organic chemistry, Arvi Rauk

Label
Orbital interaction theory of organic chemistry
Title
Orbital interaction theory of organic chemistry
Statement of responsibility
Arvi Rauk
Creator
Subject
Language
eng
Summary
  • "Making use of simple orbital interaction diagrams, this practical and innovative chemical text lets readers visualize the complex molecular dynamics that underlie the creation of organic compounds." -- Back cover
  • Complete with an interactive computer program that displays orbitals graphically, Orbital Interaction Theory of Organic Chemistry demonstrates how and why orbitals lend and accept electrons, how this determines the acidity and basicity of compounds, how the energetics of occupied orbitals affects compound structure, as well as what role symmetry has in orbital interaction
  • In addition to describing the fundamentals of Orbital Interaction Theory, the book examines its significance in such phenomena as conformational preferences, nucleo- and electrophilicity, stabilization and destabilization, thermodynamic stability and chemical reactivity, and state wave functions and properties of electronic states
  • Featuring numerous sample problems and quizzes (including several detailed worked out answers) arranged by chapter, the book offers a unique balance of clear, rigorous theory, richly illustrated with and amplified by diagrams that visualize exactly the atomic behavior of organic compounds. Intriguing, challenging, and insightful for professionals and student alike, Orbital Interaction Theory of Organic Chemistry is an essential guide to understanding one of the most basic areas of chemistry today
Cataloging source
DLC
http://library.link/vocab/creatorDate
1942-
http://library.link/vocab/creatorName
Rauk, Arvi
Illustrations
illustrations
Index
index present
LC call number
QD461
LC item number
.R33 1994
Literary form
non fiction
Nature of contents
bibliography
http://library.link/vocab/subjectName
  • Molecular orbitals
  • Physical organic chemistry
  • Quimica quantica
  • Fisico-quimica (organica)
  • Elektronenbanen
  • Wisselwerking
  • Chemische binding
  • Orbitales moléculaires
  • Chimie organique physique
  • Chimie organique
  • Composés organiques
  • Réactions chimiques
  • Chimie organique physique
  • Orbitales moléculaires
  • Chimie organique
  • Molecular orbitals
  • Physical organic chemistry
Label
Orbital interaction theory of organic chemistry, Arvi Rauk
Instantiates
Publication
Note
  • "A Wiley-Interscience publication."
  • System requirements for computer disk: IBM PC; DOS
Accompanying material
1 computer disk (3 1/2 in.)
Bibliography note
Includes bibliographical references (p. 285-294) and index
Carrier category
volume
Carrier category code
nc
Carrier MARC source
rdacarrier
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
  • 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
  • Preface
  • In What Combination?
  • Molecular Orbital Theory
  • Electronic Schrodinger 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
  • Symmetry and Stereochemistry
  • Density Functional Theory
  • Geometry Optimization
  • Normal Coordinates and Harmonic Frequency Analysis
  • Zero Point Vibrational Energies
  • Orbital Interaction Theory
  • Relationship to Hartree-Fock Equations
  • Huckel Approximation
  • Orbital Energies and Total Electronic Energy
  • Case Study of a Two-Orbital Interaction
  • Case 1: [varepsilon subscript A] = [varepsilon subscript B], S[subscript AB] = 0
  • Purpose
  • Case 2: [varepsilon subscript A] = [varepsilon subscript B], S[subscript AB] ] 0, S[subscript AB] [angle quoation mark left] 1
  • Case 3: [varepsilon subscript A] ] [varepsilon subscript B], S[subscript AB] = 0
  • Case 4: [varepsilon subscript A] ] [varepsilon subscript B], S[subscript AB] ] 0
  • Definition of a Group
  • Molecular Point Groups
  • Schoenflies Notation
  • Interrelations of Symmetry Elements
  • Type Classification
  • Preface -- Symmetry and stereochemistry -- Molecular orbital theory -- Orbital interaction theory -- Sigma bonds and orbital interaction theory -- Simple Hückel molecular orbital theory -- Olefin reactions and properties -- Reactive intermediates -- Carbonyl compounds -- Nucleophilic substitution reactions -- Bonds to hydrogen -- Aromatic compounds -- Pericyclic reactions -- Orbital and state correlation diagrams -- Photochemistry -- Appendix A. An input description for Gaussian XX -- Appendix B. The interactive program, SHMO -- Appendix C. Exercises grouped by chapter -- References -- Index
Dimensions
25 cm. +
Extent
xv, 307 p.
Isbn
9780471593898
Isbn Type
(acid-free paper)
Lccn
93027021
Media category
unmediated
Media MARC source
rdamedia
Media type code
n
Other physical details
ill.
System control number
  • (OCoLC)28586466
  • (OCoLC)ocm28586466
Label
Orbital interaction theory of organic chemistry, Arvi Rauk
Publication
Note
  • "A Wiley-Interscience publication."
  • System requirements for computer disk: IBM PC; DOS
Accompanying material
1 computer disk (3 1/2 in.)
Bibliography note
Includes bibliographical references (p. 285-294) and index
Carrier category
volume
Carrier category code
nc
Carrier MARC source
rdacarrier
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
  • 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
  • Preface
  • In What Combination?
  • Molecular Orbital Theory
  • Electronic Schrodinger 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
  • Symmetry and Stereochemistry
  • Density Functional Theory
  • Geometry Optimization
  • Normal Coordinates and Harmonic Frequency Analysis
  • Zero Point Vibrational Energies
  • Orbital Interaction Theory
  • Relationship to Hartree-Fock Equations
  • Huckel Approximation
  • Orbital Energies and Total Electronic Energy
  • Case Study of a Two-Orbital Interaction
  • Case 1: [varepsilon subscript A] = [varepsilon subscript B], S[subscript AB] = 0
  • Purpose
  • Case 2: [varepsilon subscript A] = [varepsilon subscript B], S[subscript AB] ] 0, S[subscript AB] [angle quoation mark left] 1
  • Case 3: [varepsilon subscript A] ] [varepsilon subscript B], S[subscript AB] = 0
  • Case 4: [varepsilon subscript A] ] [varepsilon subscript B], S[subscript AB] ] 0
  • Definition of a Group
  • Molecular Point Groups
  • Schoenflies Notation
  • Interrelations of Symmetry Elements
  • Type Classification
  • Preface -- Symmetry and stereochemistry -- Molecular orbital theory -- Orbital interaction theory -- Sigma bonds and orbital interaction theory -- Simple Hückel molecular orbital theory -- Olefin reactions and properties -- Reactive intermediates -- Carbonyl compounds -- Nucleophilic substitution reactions -- Bonds to hydrogen -- Aromatic compounds -- Pericyclic reactions -- Orbital and state correlation diagrams -- Photochemistry -- Appendix A. An input description for Gaussian XX -- Appendix B. The interactive program, SHMO -- Appendix C. Exercises grouped by chapter -- References -- Index
Dimensions
25 cm. +
Extent
xv, 307 p.
Isbn
9780471593898
Isbn Type
(acid-free paper)
Lccn
93027021
Media category
unmediated
Media MARC source
rdamedia
Media type code
n
Other physical details
ill.
System control number
  • (OCoLC)28586466
  • (OCoLC)ocm28586466

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