Molecular mechanics and chemical reactivity. A model study of steric effects influencing Co(III) phosphate ester hydrolysis

被引:17
作者
Atkinson, IM
Lindoy, LF [1 ]
机构
[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia
[2] James Cook Univ N Queensland, Dept Mol Sci, Sch Biomed & Mol Sci, Townsville, Qld 4811, Australia
基金
澳大利亚研究理事会;
关键词
molecular mechanics; strain energy; phosphate ester; hydrolysis; molecular modelling;
D O I
10.1016/S0010-8545(00)00255-1
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The use of molecular mechanics for the study of Co(III) metal complexes is discussed with emphasis on the investigation of a model system for probing aspects of Co(III)-catalysed phosphate ester hydrolysis. (C) 2000 Elsevier Science S.A. All rights reserved.
引用
收藏
页码:207 / 215
页数:9
相关论文
共 69 条
[1]   COMPARATIVE MOLECULAR MECHANICS STUDY OF THE HIGH-SPIN NICKEL(II) COMPLEXES OF AN EXTENDED SERIES OF TETRAAZA MACROCYCLES [J].
ADAM, KR ;
ATKINSON, IM ;
ANTOLOVICH, M ;
BRIGDEN, LG ;
LINDOY, LF .
JOURNAL OF MOLECULAR STRUCTURE, 1994, 323 :223-231
[2]   COMPARATIVE MOLECULAR MECHANICS STUDY OF THE LOW-SPIN NICKEL(II) COMPLEXES OF AN EXTENDED SERIES OF TETRAAZA MACROCYCLES [J].
ADAM, KR ;
ANTOLOVICH, M ;
BRIGDEN, LG ;
LINDOY, LF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (09) :3346-3351
[3]  
ADAM KR, 1992, CROWN COMPOUNDS FUTU, P69
[4]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[5]   CRYSTAL-STRUCTURE OF DELTA-R-[CO(EN)2(N-ME-(S)-ALAO)I2 AND RELATED STRAIN ENERGY MINIMIZATION CALCULATIONS [J].
ANDERSON, BF ;
BUCKINGHAM, DA ;
GAINSFORD, GJ ;
ROBERTSON, GB ;
SARGESON, AM .
INORGANIC CHEMISTRY, 1975, 14 (07) :1658-1667
[6]   A MOLECULAR MECHANICS ANALYSIS OF [CO(MEDIEN)N(DIEN)2-N]3+ (N=0-2) (DIEN = DIETHYLENETRIAMINE OR 1,5-DIAMINO-3-AZAPENTANE - MEDIEN = 3-METHYL-1,5-DIAMINO-3-AZAPENTANE), AND X-RAY STRUCTURAL STUDIES OF THE MER-[CO(MEDIEN)(DIEN)]3+ AND S-FAC-[CO(MEDIEN)(DIEN)]3+ CATIONS [J].
ATKINSON, IM ;
KEENE, FR ;
GULBIS, JM ;
SEARLE, GH ;
TIEKINK, ERT .
JOURNAL OF MOLECULAR STRUCTURE, 1992, 265 (1-2) :189-213
[7]   CONFORMATIONAL-ANALYSES OF THE ISOMERS OF THE SYSTEMS [CO(MEN)N(EN)3-N]3+ (MEN = N-METHYLETHANE-1,2-DIAMINE, EN = ETHANE-1,2-DIAMINE, N = 1-3) [J].
ATKINSON, IM ;
KEENE, FR ;
SEARLE, GH .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1991, (01) :45-51
[8]   A MOLECULAR-MECHANICS ANALYSIS OF COMPLEXES OF THE SEXIDENTATE MACROCYCLES CIS-6,13-DIMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE-6,13-DIAMINE AND TRANS-6,13-DIMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE-6,13-DIAMINE [J].
BERNHARDT, PV ;
COMBA, P .
HELVETICA CHIMICA ACTA, 1991, 74 (08) :1834-1842
[9]   A FORCE-FIELD FOR MOLECULAR MECHANICS MODELING OF COBALT(II) AMINE COMPLEXES AND A NEW MODEL OF ELECTRON-TRANSFER FOR COBALT(III)-COBALT(II) REDOX COUPLES [J].
BOND, AM ;
HAMBLEY, TW ;
SNOW, MR .
INORGANIC CHEMISTRY, 1985, 24 (12) :1920-1928
[10]   PREDICTION OF MOLECULAR GEOMETRIES AND RELATIVE STABILITIES IN CHELATE COMPLEXES - APPLICATION TO COBALT(III) TRIETHYLENETETRAMINE-(S)-PROLINATO COMPLEXES [J].
BUCKINGHAM, DA ;
MAXWELL, IE ;
SARGESON, AM ;
SNOW, MR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (12) :3617-+