Computational Studies on Phosphorus Chemistry

Structure, Spectroscopy, and Mechanisms

Yu Lan, Donghui Wei, Shi-Jun Li, Linbin Niu

• Publisher: Elsevier
• Year: 2026
• Topic: Physical Sciences
• Subtopic: Organic Chemistry
• eBook ISBN:
  9780443440182

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

Table of contents

• Title of Book
• Chapter 1 Introduction
• Chapter 2 The synthesis mechanism of phosphorus-containing compounds
• Chapter 3 Theoretical basis of spectroscopy and computational applications of phosphorescence spectroscopy
• Chapter 4 Computational chemistry of metal organophosphine ligands
• Chapter 5 Theoretical studies of phosphorus-containing organocatalyst-mediated reactions
• Chapter 6 Theoretical calculation methods and examples of phosphorus-containing biochemical systems
• Chapter 7 Computational chemistry of phosphorus-containing drugs
• Chapter 8 Computational chemistry of phosphorus-containing pesticides
• Chapter 9 Computational chemistry of phosphorus-containing materials
• Index