MOLECULAR-DYNAMICS OF A MODEL SN2 REACTION IN WATER

被引：340
作者：
BERGSMA, JP
GERTNER, BJ
WILSON, KR
HYNES, JT
机构：
[1] UNIV CALIF SAN DIEGO,DEPT CHEM,LA JOLLA,CA 92093
[2] UNIV COLORADO,DEPT CHEM & BIOCHEM,BOULDER,CO 80309
来源：
JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 03期
关键词：
D O I：
10.1063/1.452224
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
引用
收藏
页码：1356 / 1376
页数：21
相关论文
共 68 条
[51]   INTRINSIC BARRIERS IN NUCLEOPHILIC DISPLACEMENTS - A GENERAL-MODEL FOR INTRINSIC NUCLEOPHILICITY TOWARD METHYL CENTERS [J].
PELLERITE, MJ ;
BRAUMAN, JI .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (09) :2672-2680
[52]  
Postma J. P. M., 1985, THESIS U GRONINGEN
[53]   A GENERAL-APPROACH TO ORGANIC-REACTIVITY - THE CONFIGURATION MIXING MODEL [J].
PROSS, A .
ADVANCES IN PHYSICAL ORGANIC CHEMISTRY, 1985, 21 :99-196
[54]  
Reichardt C, 1979, SOLVENT EFFECTS ORGA
[55]  
RICE JK, UNPUB
[56]   ISOMERIZATION DYNAMICS IN LIQUIDS BY MOLECULAR-DYNAMICS [J].
ROSENBERG, RO ;
BERNE, BJ ;
CHANDLER, D .
CHEMICAL PHYSICS LETTERS, 1980, 75 (01) :162-168
[57]   THE COLLAGE OF SN2 REACTIVITY PATTERNS - A STATE CORRELATION DIAGRAM MODEL [J].
SHAIK, SS .
PROGRESS IN PHYSICAL ORGANIC CHEMISTRY, 1985, 15 :197-337
[58]   A COMPUTER-SIMULATION METHOD FOR THE CALCULATION OF EQUILIBRIUM-CONSTANTS FOR THE FORMATION OF PHYSICAL CLUSTERS OF MOLECULES - APPLICATION TO SMALL WATER CLUSTERS [J].
SWOPE, WC ;
ANDERSEN, HC ;
BERENS, PH ;
WILSON, KR .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (01) :637-649
[59]   NON-PHYSICAL SAMPLING DISTRIBUTIONS IN MONTE-CARLO FREE-ENERGY ESTIMATION - UMBRELLA SAMPLING [J].
TORRIE, GM ;
VALLEAU, JP .
JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (02) :187-199
[60]   NON-EQUILIBRIUM SOLVATION DYNAMICS IN SOLUTION REACTIONS [J].
VANDERZWAN, G ;
HYNES, JT .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :4174-4185
1234567