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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.
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
- No. of pages:
- © Elsevier 1977
- 1st January 1977
- eBook ISBN:
Department of Chemistry, University of Toronto, Ont., Canada
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