Molecular Orbital Study on the Structure and Barrier to Internal Rotation of Phosphine-Borane

スポンサーリンク

概要

• 論文の詳細を見る

• The heat of complex formation of H_3PBH_3 was calculated to be -15.3 kcal/mol by double zeta ab initio LCAO MO SCF calculations ; this is very similar to the experimental values for (CH_3)_3PB(CH_3)_3 and (CH_3)_3PBF_3. The origin of complex formation of H_3PBH_3 was elucidated by energy decomposition methods. The order of contributions is ES-(41%)>CT (37%)> PL (22%). The d atomic orbitals on phosphorus play a role in increasing the polarization energy upon complex formation. The barrier to internal rotation of H_3PBH_3 was calculated to be 2.4 kcal/mol, which is in very good agreement with the experimental value of 2.47kcal/mol. The exchange repulsion and the charge transfer energy related to the staggered form contribute to the barrier to internal rotation. The change of the charge transfer energy corresponds to the difference of the barrier heights between H_3PBH_3 and H_3SiCH_3. The energies of complex formation of F_3PBH_3 and (CH_3)_3PBH_3 were calculated, to investigate the origin of the barrier to internal rotation.

• 社団法人日本薬学会の論文
• 1981-02-25

著者

• 梅山 秀明

  School of Pharmaceutical Sciences, Kitasato University

• 梅山 秀明

  School Of Pharmaceutical Sciences Kitasato University

• 中川 節子

  School of Pharmaceutical Sciences, Kitasato University

• 工藤 貴子

  School of Pharmaceutical Sciences, Kitasato University

• 工藤 貴子

  Faculty Of Pharmaceutical Sciences Chiba University:(present Address)yamanashi Medical University

• 中川 節子

  北里大学薬学部

• 中川 節子

  School Of Pharmaceutical Sciences Kitasato University

関連論文

• Synthesis of Human Renin Inhibitory Peptides, Angiotensinogen Transition-State Analogs Containing a Retro-Inverso Amide Bond
• Synthesis and Structure-Activity Relationships of Human Renin Inhibitors Designed from Angiotensinogen Transition State
• Effects of Grinding with or without Microcrystalline Cellulose on the Decomposition of p-Aminosalicylic Acid
• Hydrophobic Effect on the Protein-Ligand Interaction; Hydrophobic Field-Effect Index and Hydrophobic Correlation Index
• Structure-Activity Relationship of Fluorine-Containing Renin Inhibitory Peptides Based upon the Tertiary Structure of Human Renin
• NEW HUMAN RENIN INHIBITORY PEPTIDES : ANGIOTENSINOGEN TRANSITION-STATE ANALOGUES CONTAINING NOVEL LEU-VAL REPLACEMENT AND A RETRO-INVERSO AMIDE BOND
• A NEW METHOD FOR CALCULATING HYDROPHOBIC INTERACTION ENERGY IN THE BIOLOGICAL SYSTEM
• Correlation between Molecular Orbital Distributions in Drug-Receptor Interaction : Diels-Alder Reaction Systems and Dihydrofolate Reductase System(Physical,Chemical)
• Reproduction of ab Initio Electrostatic Potential with Classical Fractional Point Charges(Physical,Chemical)
• Electrostatic Interaction Energy and Solvent Accessibility in the Methotrexate-Reduced Nicotinamide Adenine Dinucleotide Phosphate-Dihydrofolate Reductase Ternary Complex(Medicinal Chemistry,Chemical)
• 薬物-受容体相互作用のグラフィック表現とドラッグデザインへの応用 (構造活性相関とドラッグデザイン)
• Electrostatic Potential Images of Drugs Targetting Dopamine Receptors
• A Molecular Orbital Study on Tetranactin-NH_4+ Complex
• A Molecular Orbital Study on the n-π^* Cotton Effect of ε-Caprolactam
• Molecular Orbital Study of Lactate Dehydrogenase
• Purification and Properties of Z Protein from Rabbit and Rat Liver
• In Vitro Binding of Sulfobromophthalein to Cytoplasmic Protein from Liver, Kidney, and Small Intestinal Mucosa of Rat and Rabbit
• A Molecular Orbital Study on the Effects of Substituents on the Proton Transfer from Ser-195 to His-57 in the Hydrolysis of α-Chymotrypsin
• Computer Screening and Visulization of Hydrophobic Core of Protein
• ELECTROSTATIC FORCES IN THE INHIBITION OF DIHYDROFOLATE REDUCTASE BY METHOTREXATE. A FIELD POTENTIAL STUDY
• CHARGE STATE OF HIS 57-ASP 102 COUPLE IN β-TRYPSIN : A MOLECULAR ORBITAL STUDY
• Molecular Orbital Study of Proton Transfer Energetics in the Active Site of Papain by Using Methanethiol-Imidazole-Formic Acid Complex as a Model
• Energy Decomposition Analyses of Diborane
• Molecular Orbital Study on the Structure and Barrier to Internal Rotation of Phosphine-Borane
• A Molecular Orbital Study on the Zinc-Water-Glu 270 System in Carboxypeptidase A
• Simulation of the Enzymatic Reaction of Dogfish M_4 Lactate Dehydrogenase : A Molecular Orbital Study on the Reactivity of Pyruvate
• Effects of the Hydrogen Bond between His 57 and Asp 102 on the Lone Pair Molecular Orbital of Nitrogen of His 57 in Serine Proteases
• Molecular Orbital Studies on the CH_3CN-BH_3,HCN-BH_3,CH_3NC-BH_3 and HNC-BH_3 Complexes
• Proton Migration in Proton Cryptate : A Molecular Orbital Study on a Proton Cryptate Model
• A Molecular Orbital Study on the (CH_3)_2O-BH_3 Donor-Acceptor Complex
• The Molecular Orbital Study on the Role of Hydrogen Bonding System in the Active Site of Serine Proteases
• A Molecular Orbital Study on the Approach of Hydride Ion to NAD^+ as a Coenzyme
• Adsorption of Benzoic Acid Derivatives by Carbon Black from Aqueous Solution and Related Phenomena
• A Molecular Orbital Study on the Ternary Complex of Tetranactin, NH^+_4 and SCN^-
• A ab Initio Molecular Orbital Study of Molecular Interactions between Formic Acid and Ammonia
• Simulation of the Charge Relay Structure in Ribonuclease A
• セリンプロテアーゼの分子動力学
• Estimation of Hydrophobicity Based on the Solvent-Accessible Surface Area of Molecules
• A Molecular Orbital Study on the Side Chain Structures of Tyrosine and Phenylalanine
• A Molecular Orbital Study on the Complex between Aspartic Acid and Histidine in the Charge Relay Structure
• Ab Initio Molecular Orbital Studies on the Aspirin Solvolysis and Ester Hydrolysis
• Molecular Orbital Studies on Serine, Cysteine, and Modified Proteases
• Effects of Third Component on Hydrophobic and Hydrophilic Moities of Tryptophan in Aqueous Solution. Approach to Understanding of Denaturation of Globular Protein
• Effect of Third Component on Water Structure around Tryptophan in Aqueous Solution
• Mechanism of Adsorption of Phenols by Carbon Black from Aqueous Solution
• Analysis of Solubility Properties of L-Tryptophan in Aqueous Solution based on the Effects of Third Component on Optical Rotatory Dispersion and on Adsorption by Carbon Black
• Molecular Orbital Study on a Chlorine Anion Cryptate
• The Origin of the Internal Rotation Barrier of Borane Compounds
• Energy Decomposition Analysis of Borazane at the Molecular Orbital Level : Origin of the Internal Rotation Barrier of H_3X-YH_3
• A Molecular Orbital Study on the Solvolysis of Aspirin Derivatives and Acyl-α-chymotrypsin

もっと見る 閉じる

スポンサーリンク