Computational organic chemistry

Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification."--Pub. desc.

1. Quantum mechanics for Organic Chemistry. Approximations to the Schrodinger Equation-The Hartree-Fock Method -- Electron correlation-Post-Hartree-Fock methods -- Density Functional Theory (DFT) -- Computational approaches to solvation -- Hybrid QM/MM Methods -- Potential energy surfaces -- Population analysis -- Interview: Stefan Grimme -- 2. Computed Spectral Properties and structure identification. Computed bond lengths and angles -- IR spectroscopy -- Nuclear Magnetic Resonance -- Optical Rotation, Optical Rotatory Dispersion, Electronic Circular Dichrosim, and Vibrational Circular Dichroism -- Interview: Jonathan Goodman -- 3. Fundamentals of Organic Chemistry. Bond Dissociation Enthalpy -- Acidity -- Isomerism and problems with DFT -- Ring Strain Energy -- Aromaticity -- Interview: Professor Paul Von RagueSchleyer -- 4. Pericyclic Reactions. The Diels-Alder Reaction -- The Cope Rearrangement -- The Bergman Cyclization -- Bispericyclic Reactions -- Pseudopericyclic Reactions -- Torquoselectivity -- Interview: Professor Weston Thatcher Borden -- 5. Diradicals and Carbenes. Methylene -- Phenylnitrene and Phenylcarbene -- Tetramethyleneethane -- Oxyally Diradical -- Benzynes --…