ABINITIO AND MONTE-CARLO CALCULATIONS FOR A NUCLEOPHILIC-ADDITION REACTION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION

被引:252
作者
MADURA, JD [1 ]
JORGENSEN, WL [1 ]
机构
[1] PURDUE UNIV, DEPT CHEM, W LAFAYETTE, IN 47907 USA
关键词
D O I
10.1021/ja00270a005
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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页码:2517 / 2527
页数:11
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共 72 条
[11]  
BINKLEY JS, 1982, GAUSSIAN 82 RELEASE
[12]   STRUCTURE AND MECHANISM OF CHYMOTRYPSIN [J].
BLOW, DM .
ACCOUNTS OF CHEMICAL RESEARCH, 1976, 9 (04) :145-152
[13]   EXPERIMENTAL-STUDY OF NUCLEOPHILIC-ADDITION TO FORMALDEHYDE IN THE GAS-PHASE [J].
BOHME, DK ;
MACKAY, GI ;
TANNER, SD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (01) :407-409
[14]  
BRUICE TC, 1966, BIOORG MECH, V1, pCH1
[15]   FROM CRYSTAL STATICS TO CHEMICAL-DYNAMICS [J].
BURGI, HB ;
DUNITZ, JD .
ACCOUNTS OF CHEMICAL RESEARCH, 1983, 16 (05) :153-161
[16]   GEOMETRICAL REACTION COORDINATES .2. NUCLEOPHILIC ADDITION TO A CARBONYL GROUP [J].
BURGI, HB ;
DUNITZ, JD ;
SHEFTER, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (15) :5065-5067
[17]   STEREOCHEMISTRY OF REACTION PATHS AT CARBONYL CENTERS [J].
BURGI, HB ;
DUNITZ, JD ;
LEHN, JM ;
WIPFF, G .
TETRAHEDRON, 1974, 30 (12) :1563-1572
[18]  
BURGI HB, 1974, J AM CHEM SOC, V96, P1956
[19]   ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].
CHANDRASEKHAR, J ;
SPELLMEYER, DC ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910
[20]   SN2 REACTION PROFILES IN THE GAS-PHASE AND AQUEOUS-SOLUTION [J].
CHANDRASEKHAR, J ;
SMITH, SF ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (10) :3049-3050