Applications of MO Theory in Organic Chemistry Progress in Theoretical Organic Chemistry

elsevier 지음

elsevier 2013년 09월 17일 출간

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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.

목차

1. Introductory RemarksSection 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 hypersurfacesSection 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 誇-and ?-states 22. The solvent effect in nucleophilic

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