Computational Studies on Phosphorus Chemistry

Computational Studies on Phosphorus Chemistry: Structure, Spectroscopy and Mechanisms provides a theoretical overview of optimized structures, synthesis, and transformation pathways in phosphorous chemistry. The book introduces the interaction and reaction mechanisms of phosphorus compounds through multiple kinds of simulations and calculations studies. Sections cover theoretical methods and examples; theoretical studies on optimized structures, stereochemistry, spectroscopy, and reaction mechanism of phosphorus-containing compounds; computational chemistry of the compounds of metal-organophosphorus ligand; the mechanism of organophosphine-catalyzed reactions; computational biotransformation of phosphorus containing drugs; and computational study of phosphorus-containing pesticides, phosphorus containing neurotoxic agents, and phosphorus-containing materials. - Introduces the interaction and reaction mechanisms of phosphorus compounds through multiple kinds of simulations and calculations studies- Covers general theory and the most appropriate computational methods of phosphorus chemistry, including properties such as geometric structure, electronic structure, electromagnetic properties, spectral information, energetic information of phosphorus containing compounds, enzymes, and materials- Includes theoretical methods and examples