Applications of MO Theory in Organic Chemistry

Applications of MO Theory in Organic Chemistry

Progress in Theoretical Organic Chemistry

1st Edition - January 1, 1977

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  • Editor: I.G. Csizmadia
  • eBook ISBN: 9781483163925

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Applications of MO Theory in Organic Chemistry is a documentation of the proceedings of the First Theoretical Organic Chemistry meeting. This text is divided into five sections. Section A contains contributions ranging from the stereochemistry of stable molecules, radicals, and molecular ions, through hydrogen bonding and ion solvation to mathematical analyses of energy hypersurfaces. Section B deals with theoretical studies of organic reactions, including basecatalyzed hydrolysis, protonation, epoxidation, and electrophilic addition to double and triple bonds. Section C consists of topics starting with a qualitative configuration interaction treatment of thermal and photochemical organic reactions, followed by ab initio treatments of photochemical intermediates and a consideration of the role of Rydberg and valence-shell states in photochemistry. Section D provides analyses of methods for the determination and characterization of localized MO and discussions of correlated electron pair functions. Section E covers a very wide range from the application of statistical physics to the treatment of molecular interactions with their environments to a challenge to theoretical organic chemists in the field of natural products, and an introduction to information theory in organic chemistry. This book is a good source of information for students and researchers conducting study on the many areas in theoretical organic chemistry.

Table of Contents

  • 1. Introductory Remarks

    Section A Molecular Geometry and Theoretical Stereochemistry

    2. Experimental and theoretical studies on the conformational rigidity of thiothiophen and related compounds

    3. A molecular orbital study on rotation-inversion phenomena in substituted hydroxylamines

    4. Theoretical conformational analysis of sulphimines of the S-aryl type

    5. A molecular orbital investigation on the conformational preferences of CH~X radicals

    6. The positive ions of ethane

    7. An ab initio study on the electronic structure and stereochemistry of LiO.

    8. Ab initio MO studies on hydrogen bonding and ion solvation

    9. Theoretical study of the intramolecular hydrogen bond in phenols and anilines

    10. Saddle points by the X-method

    11. Analysis of conformational energy hypersurfaces

    Section B Reactive Intermediates and Theoretical Reaction Mechanisms

    12. A theoretical study on the stereochemistry of the base catalyzed hydrolytic intermediate of methyl formate

    13. Some aspects of the protonation of HF

    14. Protonation of small molecules and anions

    15. MO studies on reactive intermediates

    16. A Non-Empirical Molecular Orbital Study of Oxirene and its Valence Tautomers

    17. Non empirical direct open shell SCF calculations on the oxirene molecule and the addition of 0(3P) atoms to ethylene.

    18. Quantum chemical studies on electrophilic addition

    19. Theoretical analysis of bridged and open 3-heterosubstituted vinyl cations as reaction intermediates

    20. Sulfuranes as possible reaction intermediates

    21. Evidence for the reaction of amido radicals via the Σ-and π-states

    22. The solvent effect in nucleophilic substitutions

    23. A model study of the enzyme-facilitated hydrolysis of acetylcholine using a charge iterative extended Hückel molecular orbital method

    24. The stereo-electronic requirements of organic reactions

    Section C Theoretical Photochemistry and Theoretical Spectroscopy

    25. Qualitative potential energy surfaces for thermal and photochemical reactions

    26. Ab initio calculations on an excimer model system

    27. A theoretical investigation of the oxacarbene rearrangement

    28. The photochemical consequences of the Rydberg-valence shell distinction

    29. Theoretical interpretation of electronic spectra in naphthoquinone derivatives

    30. Comparison between some simple carbonyl and thiocarbonyl compounds using combined ab initio methods

    31. Theoretical assignments of the electronic states of the π-radical cation of ethylene

    32. Theoretical and experimental investigations of ground and excited states of hole states

    33. Some theoretical aspects of core ionization in carbocations

    34. A theoretical study on the molecular ionization potentials of selected sulfur compounds

    35. A Theoretical study of optical activity and optical transition intensities

    36. Non-empirical calculation of electron coupled nuclear spin-spin coupling constants

    37. Ab initio molecular orbital studies of nmr chemical shifts

    Section D The Electron Pair Concept in Terms of Localized Molecular Orbitals and Geminals

    38. A direct determination of the localized molecular Orbitals of H2O

    39. The 'sizes' of bond and lone pair LMO: Basis set and nuclear change effects

    40. The interdependence of proton affinity and electron density changes

    41. A rigorous justification of the electron pair concept in organic chemistry

    42. Electron pairs and geminals

    43. Effective Hamiltonians in separability theory

    Section E Special Topics

    44. Some aspects of modern theoretical chemistry

    45. Natural products -- a challenge for theoretical chemists

    46. Degree of Innovation - An information - theoretical approach in theoretical organic chemistry

    47. Closing Remarks

Product details

  • No. of pages: 640
  • Language: English
  • Copyright: © Elsevier 1977
  • Published: January 1, 1977
  • Imprint: Elsevier
  • eBook ISBN: 9781483163925

About the Editor

I.G. Csizmadia

Affiliations and Expertise

Department of Chemistry, University of Toronto, Ont., Canada

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