Computational Studies on Phosphorus Chemistry
Structure, Spectroscopy and Mechanisms
- 1st Edition - November 1, 2026
- Latest edition
- Authors: Yu Lan, Donghuii Wei, Shi-Jun Li, Linbin Niu
- Language: English
Computational Studies on Phosphorus Chemistry: Structure, Spectroscopy and Mechanisms provides a theoretical overview of optimized structures, synthesis, and transformation pathwa… Read more
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Description
Description
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.
Key features
Key features
- 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
Readership
Readership
Chemists working in organic chemistry who are interested in structure and reaction mechanism of phosphorus and its compounds
Table of contents
Table of contents
1. Introduction
2. The mechanism view for the synthesis reactions of phosphorus containing compounds
2.1 Mechanisms of constructing phosphorus-hydrogen bond
2.2 Mechanisms of constructing phosphorus-carbon bond
2.3 Mechanisms of constructing phosphorus-oxygen bond
2.4 Mechanisms of constructing phosphorus-sulfur bond
2.5 Mechanisms of constructing phosphorus-nitrogen bond
2.6 Mechanisms of constructing phosphorus-chlorine bond
2.7 Mechanisms of constructing phosphorus-phosphorus double bond
2.8 Phosphorus containing compounds
2.8.1 Tri-coordinated phosphorus compound
2.8.2 Tetra-coordinated phosphorus compound
2.8.3 Five-coordinated phosphorus compound
3. Chiral stereochemistry, spectroscopy, and theoretical calculations of phosphorus containing compounds
3.1 Overview of five-coordinated phosphorus compounds
3.2 Theoretical basis and instrument principles of chiral spectroscopy
3.2.1 Electronic circular dichroism (ECD) spectroscopy
3.2.2 Vibration circular dichroism (VCD) spectroscopy
3.3 Spectral properties of chiral penta-coordinated hydridophorane
3.3.1 4JH-C-N-P-H
3.3.2 1JP-X
3.3.3 X-ray crystal structure
3.3.4 Solid ECD spectra
3.3.5 Theoretical ECD spectral study
3.3.6 VCD Spectra
3.3.7 Integrated chiral spectral study
4. Computational chemistry of phosphine ligands in organometallic chemistry
4.1 Introduction to phosphine ligands
4.2 Mechanism of tertiary phosphine ligand in organometallic chemistry
4.2.1 Monophosphine ligand
4.2.2 Diphosphine ligand
4.2.3 Polyphosphine ligand
4.2.4 Phosphine/nitrogen ligand
4.2.5 Phosphine/ene ligand
4.3 Mechanism of phosphoric acid ligand in organometallic chemistry
4.3.1 Monophosphate ligand
4.3.2 Phosphorus/nitrogen ligand
4.3.3 Phosphorus/ene ligand
4.4 Mechanism of phosphonyl derivatives in organometallic chemistry
4.4.1 Organophosphate ligand
4.4.2 Phosphine oxide ligand
4.4.3 Phosphonamide ligand
5. Theory of phosphine-catalyzed organic reactions
5.1 Theory of tertiary phosphine catalyzed organic reactions
5.1.1 Overview
5.1.2 Tertiary phosphine catalyzed activation of allenes
5.1.3 Tertiary phosphine catalyzed activation of alkynes
5.1.4 Tertiary phosphine catalyzed activation of azos
5.2 Theory of phosphoric acid catalyzed organic reactions
5.2.1 Overview
5.2.2 Phosphoric acid catalyzed activation of imines
5.2.3 Phosphoric acid catalyzed activation of ketones
5.2.4 Phosphoric acid catalyzed activation of nitroso compounds
6. Theoretical views of phosphorus containing biochemical systems
6.1 Phosphorus containing biochemical systems and processes
6.1.1 Nucleotides
6.1.2 Phosphorus containing coenzymes
6.1.3 Nucleic acids
6.1.4 Phospholipids
6.1.5 Phosphorylation and dephosphorylation
6.2 Theoretical simulation methods for biochemical processes
6.2.1 Common theoretical calculation methods
6.2.2 First principles method
6.2.3 Molecular mechanics method
6.2.4 Quantum mechanics/molecular mechanics combination methods
6.2.5 Molecular simulation and free energy calculation
6.3 Theoretical calculation examples of phosphorus containing biochemistry
6.3.1 Radical ion pairs in enzymatic ATP synthesis
6.3.2 Coenzyme II catalyzed oxidative decarboxylation
6.3.3 QM/MM study on enzyme catalyzed Bayer-Villiger reaction
6.3.4 QM/MM study on pyrokinase catalyzed phosphate transfer
6.3.5 Combined MD and QM/MM study on ATP hydrolysis
6.3.6 Car-Parrinello MD simulation on nucleic acid polymerization
7. Computational chemistry of phosphorus containing drugs
7.1 Overview and classification of phosphorus containing drugs
7.1.1 Phosphamide drugs
7.1.2 Bisphosphonate drugs
7.1.3 Phosphate drugs
7.2 Phosphorus containing drugs based on nanomaterial
7.2.1 Fullerene
7.2.2 Single-walled carbon nanotube
7.3 Interaction mechanism between phosphorus containing drugs and enzymes
7.3.1 Lysozyme
7.3.2 1-Deoxy-2-xylulose-5-phosphate reductoisomerase
7.3.3 HIV-1 reverse transcriptase
7.3.4 cyclin-dependent kinase
7.3.5 Acetylcholinesterase
7.3.6 DFT study on inhibition of urease by aminophosphate
7.3.7 Matrix metalloproteinase
8. Computational chemistry of phosphorus containing pesticides
8.1 Overview of phosphorus containing pesticides
8.2 Degradation mechanism of phosphorus containing pesticides
8.2.1 Degradation mechanism of fenitrothion
8.2.2 Degradation mechanism of parathion
8.2.3 Degradation mechanism of sarin gas
8.2.4 Degradation promoted by adsorbing metal ions
8.2.5 Other degradation mechanisms of phosphorus containing pesticide
8.3 Phosphorus containing pesticide with β-cyclodextrin complexes
8.3.1 Molecular recognition of phosphorus containing pesticide by β-cyclodextrin
8.3.2 Tunable biological activity of phosphorus containing pesticide by β-cyclodextrin
8.4 Adsorption and separation of phosphorus containing pesticide using inorganic nanostructures
8.4.1 Adsorption mechanism using dickite
8.4.2 Adsorption mechanism using porous magnesium oxide microsphere
8.5 Interactions between phosphorus containing pesticide and DNA
9. Computational chemistry of phosphorus containing materials
9.1 Overview of phosphorus containing materials
9.2 Theoretical research on black phosphorus materials
9.2.1 Layer-dependent electronic structural properties
9.2.2 Degradation mechanism of black phosphorus
9.3 Theoretical research on phosphorus nanomaterials
9.3.1 Black phosphorus nanomaterials
9.3.2 Blue phosphorus nanomaterials
9.3.3 Metal‐phosphorus hybridized nanomaterials
9.4 Theoretical research on phosphorus containing polymer materials
9.4.1 Monomer structural analysis
9.4.2 Impact of gap energy on phosphorus containing polymers
9.4.3 Polymerization mechanism of phosphorus containing compounds
9.5 Theoretical research on phosphorus doped materials
9.5.1 Phosphorus-doped graphene electrode materials
9.5.2 Phosphorus doped perovskite
9.5.3 Phosphorus doped TiO2
2. The mechanism view for the synthesis reactions of phosphorus containing compounds
2.1 Mechanisms of constructing phosphorus-hydrogen bond
2.2 Mechanisms of constructing phosphorus-carbon bond
2.3 Mechanisms of constructing phosphorus-oxygen bond
2.4 Mechanisms of constructing phosphorus-sulfur bond
2.5 Mechanisms of constructing phosphorus-nitrogen bond
2.6 Mechanisms of constructing phosphorus-chlorine bond
2.7 Mechanisms of constructing phosphorus-phosphorus double bond
2.8 Phosphorus containing compounds
2.8.1 Tri-coordinated phosphorus compound
2.8.2 Tetra-coordinated phosphorus compound
2.8.3 Five-coordinated phosphorus compound
3. Chiral stereochemistry, spectroscopy, and theoretical calculations of phosphorus containing compounds
3.1 Overview of five-coordinated phosphorus compounds
3.2 Theoretical basis and instrument principles of chiral spectroscopy
3.2.1 Electronic circular dichroism (ECD) spectroscopy
3.2.2 Vibration circular dichroism (VCD) spectroscopy
3.3 Spectral properties of chiral penta-coordinated hydridophorane
3.3.1 4JH-C-N-P-H
3.3.2 1JP-X
3.3.3 X-ray crystal structure
3.3.4 Solid ECD spectra
3.3.5 Theoretical ECD spectral study
3.3.6 VCD Spectra
3.3.7 Integrated chiral spectral study
4. Computational chemistry of phosphine ligands in organometallic chemistry
4.1 Introduction to phosphine ligands
4.2 Mechanism of tertiary phosphine ligand in organometallic chemistry
4.2.1 Monophosphine ligand
4.2.2 Diphosphine ligand
4.2.3 Polyphosphine ligand
4.2.4 Phosphine/nitrogen ligand
4.2.5 Phosphine/ene ligand
4.3 Mechanism of phosphoric acid ligand in organometallic chemistry
4.3.1 Monophosphate ligand
4.3.2 Phosphorus/nitrogen ligand
4.3.3 Phosphorus/ene ligand
4.4 Mechanism of phosphonyl derivatives in organometallic chemistry
4.4.1 Organophosphate ligand
4.4.2 Phosphine oxide ligand
4.4.3 Phosphonamide ligand
5. Theory of phosphine-catalyzed organic reactions
5.1 Theory of tertiary phosphine catalyzed organic reactions
5.1.1 Overview
5.1.2 Tertiary phosphine catalyzed activation of allenes
5.1.3 Tertiary phosphine catalyzed activation of alkynes
5.1.4 Tertiary phosphine catalyzed activation of azos
5.2 Theory of phosphoric acid catalyzed organic reactions
5.2.1 Overview
5.2.2 Phosphoric acid catalyzed activation of imines
5.2.3 Phosphoric acid catalyzed activation of ketones
5.2.4 Phosphoric acid catalyzed activation of nitroso compounds
6. Theoretical views of phosphorus containing biochemical systems
6.1 Phosphorus containing biochemical systems and processes
6.1.1 Nucleotides
6.1.2 Phosphorus containing coenzymes
6.1.3 Nucleic acids
6.1.4 Phospholipids
6.1.5 Phosphorylation and dephosphorylation
6.2 Theoretical simulation methods for biochemical processes
6.2.1 Common theoretical calculation methods
6.2.2 First principles method
6.2.3 Molecular mechanics method
6.2.4 Quantum mechanics/molecular mechanics combination methods
6.2.5 Molecular simulation and free energy calculation
6.3 Theoretical calculation examples of phosphorus containing biochemistry
6.3.1 Radical ion pairs in enzymatic ATP synthesis
6.3.2 Coenzyme II catalyzed oxidative decarboxylation
6.3.3 QM/MM study on enzyme catalyzed Bayer-Villiger reaction
6.3.4 QM/MM study on pyrokinase catalyzed phosphate transfer
6.3.5 Combined MD and QM/MM study on ATP hydrolysis
6.3.6 Car-Parrinello MD simulation on nucleic acid polymerization
7. Computational chemistry of phosphorus containing drugs
7.1 Overview and classification of phosphorus containing drugs
7.1.1 Phosphamide drugs
7.1.2 Bisphosphonate drugs
7.1.3 Phosphate drugs
7.2 Phosphorus containing drugs based on nanomaterial
7.2.1 Fullerene
7.2.2 Single-walled carbon nanotube
7.3 Interaction mechanism between phosphorus containing drugs and enzymes
7.3.1 Lysozyme
7.3.2 1-Deoxy-2-xylulose-5-phosphate reductoisomerase
7.3.3 HIV-1 reverse transcriptase
7.3.4 cyclin-dependent kinase
7.3.5 Acetylcholinesterase
7.3.6 DFT study on inhibition of urease by aminophosphate
7.3.7 Matrix metalloproteinase
8. Computational chemistry of phosphorus containing pesticides
8.1 Overview of phosphorus containing pesticides
8.2 Degradation mechanism of phosphorus containing pesticides
8.2.1 Degradation mechanism of fenitrothion
8.2.2 Degradation mechanism of parathion
8.2.3 Degradation mechanism of sarin gas
8.2.4 Degradation promoted by adsorbing metal ions
8.2.5 Other degradation mechanisms of phosphorus containing pesticide
8.3 Phosphorus containing pesticide with β-cyclodextrin complexes
8.3.1 Molecular recognition of phosphorus containing pesticide by β-cyclodextrin
8.3.2 Tunable biological activity of phosphorus containing pesticide by β-cyclodextrin
8.4 Adsorption and separation of phosphorus containing pesticide using inorganic nanostructures
8.4.1 Adsorption mechanism using dickite
8.4.2 Adsorption mechanism using porous magnesium oxide microsphere
8.5 Interactions between phosphorus containing pesticide and DNA
9. Computational chemistry of phosphorus containing materials
9.1 Overview of phosphorus containing materials
9.2 Theoretical research on black phosphorus materials
9.2.1 Layer-dependent electronic structural properties
9.2.2 Degradation mechanism of black phosphorus
9.3 Theoretical research on phosphorus nanomaterials
9.3.1 Black phosphorus nanomaterials
9.3.2 Blue phosphorus nanomaterials
9.3.3 Metal‐phosphorus hybridized nanomaterials
9.4 Theoretical research on phosphorus containing polymer materials
9.4.1 Monomer structural analysis
9.4.2 Impact of gap energy on phosphorus containing polymers
9.4.3 Polymerization mechanism of phosphorus containing compounds
9.5 Theoretical research on phosphorus doped materials
9.5.1 Phosphorus-doped graphene electrode materials
9.5.2 Phosphorus doped perovskite
9.5.3 Phosphorus doped TiO2
Product details
Product details
- Edition: 1
- Latest edition
- Published: November 1, 2026
- Language: English
About the authors
About the authors
YL
Yu Lan
Yu Lan is professor of organic chemistry at Zhengzhou University, China. Professor Lan completed his Ph.D. in 2008 at Peking. From 2009 to 2012 he worked as a postdoctoral fellow at the University of California, Los Angeles, USA, after which he joined the faculty of Chongqing University. In 2018, he moved to Zhengzhou University. Professor Lan has authored over 300 scientific publications. His current research interest focuses on the theoretical study of organic reactions
Affiliations and expertise
Professor of Organic Chemistry, Zhengzhou University, ChinaDW
Donghuii Wei
Donghui Wei graduated from Zhengzhou University (2006) and received his PhD (2012) from Zhengzhou University. While obtaining his PhD degree, he studied as a visiting scholar (2010–2012) with Prof. Chang-Guo Zhan as his advisor at the University of Kentucky. He joined the faculty of Zhengzhou University in 2013 and is currently a professor in the College of Chemistry. He performed a series of theoretical studies on the mechanisms of enzyme-, organocatalyst-, and transition metal-catalyzed reactions, and developed projection of orbital coefficient vector (POCV) method for directional wave function analysis
Affiliations and expertise
Zhengzhou UniversitySL
Shi-Jun Li
Shi-Jun Li received his PhD in 2018 under the supervision of Prof. De-Cai Fang at Beijing Normal University. Currently, he is an associate professor in Zhengzhou University. His current research interests are focused on the mechanistic study of transition-metal catalysed cycloaddition reactions
Affiliations and expertise
Zhengzhou UniversityLN
Linbin Niu
Linbin Niu received his bachelor's degree from Zhengzhou University in 2015. He obtained his PhD degree in 2020 under the supervision of Prof. Aiwen Lei at Wuhan University. He is currently an associate professor at Zhengzhou University. His research interests focus on the novel synthetic methodologies of photochemistry and transition metal-catalyzed radical transformations
Affiliations and expertise
Zhengzhou University