Applications of MO Theory in Organic Chemistry

Progress in Theoretical Organic Chemistry

I.G. Csizmadia

• Publisher: Elsevier
• Year: 2013
• Print ISBN: 9780444415653
• eBook ISBN: 9781483163925
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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

• Front Cover
• Applications of Mo Theory in Organic Chemistry
• Copyright Page
• Table of Contents
• Preface
• Acknowledgemens
• CHAPTER 1. INTRODUCTORY REMARKS
• Section A: Molecular Geometry and Theoretical Stereochemistry
• Section B: Reactive Intermediates and Theoretical Reaction Mechanisms
• Section C: Theoretical Photochemistry and Theoretical Spectroscopy
• Section D: The Electron Pair Concept in Terms of Localized Molecular Orbitals and Geminals
• Section E: Special Topics