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COMBINED QM/MM SIMULATION STUDY OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN AQUEOUS-SOLUTION
被引:94
作者
:
GAO, J
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, State University of New York, Buffalo, New York
GAO, J
机构
:
[1]
Department of Chemistry, State University of New York, Buffalo, New York
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
1994年
/ 116卷
/ 04期
关键词
:
D O I
:
10.1021/ja00083a049
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
[No abstract available]
引用
收藏
页码:1563 / 1564
页数:2
相关论文
共 34 条
[1]
EFFECT OF POLAR-SOLVENTS ON THE RATES OF CLAISEN REARRANGEMENTS - ASSESSMENT OF IONIC CHARACTER
[J].
BRANDES, E
论文数:
0
引用数:
0
h-index:
0
BRANDES, E
;
GRIECO, PA
论文数:
0
引用数:
0
h-index:
0
GRIECO, PA
;
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
GAJEWSKI, JJ
.
JOURNAL OF ORGANIC CHEMISTRY,
1989,
54
(03)
:515
-516
[2]
COATES RM, 1987, J AM CHEM SOC, V109, P1060
[3]
THE CONFORMATIONAL EQUILIBRIUM OF CHORISMATE IN SOLUTION - IMPLICATIONS FOR THE MECHANISM OF THE NONENZYMATIC AND THE ENZYME-CATALYZED REARRANGEMENT OF CHORISMATE TO PREPHENATE
[J].
COPLEY, SD
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
COPLEY, SD
;
KNOWLES, JR
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
KNOWLES, JR
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(16)
:5008
-5013
[4]
GENERAL PARAMETERIZED SCF MODEL FOR FREE-ENERGIES OF SOLVATION IN AQUEOUS-SOLUTION
[J].
CRAMER, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, INST SUPERCOMP, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
CRAMER, CJ
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, INST SUPERCOMP, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1991,
113
(22)
:8305
-8311
[5]
WHAT CAUSES AQUEOUS ACCELERATION OF THE CLAISEN REARRANGEMENT
[J].
CRAMER, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
CRAMER, CJ
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1992,
114
(23)
:8794
-8799
[6]
MECHANISM OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHERS
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
JIE, CX
论文数:
0
引用数:
0
h-index:
0
JIE, CX
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(02)
:511
-519
[7]
THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
ZOEBISCH, EG
论文数:
0
引用数:
0
h-index:
0
ZOEBISCH, EG
;
HEALY, EF
论文数:
0
引用数:
0
h-index:
0
HEALY, EF
;
STEWART, JJP
论文数:
0
引用数:
0
h-index:
0
STEWART, JJP
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1985,
107
(13)
:3902
-3909
[8]
A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS
[J].
FIELD, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
FIELD, MJ
;
BASH, PA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
BASH, PA
;
KARPLUS, M
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
KARPLUS, M
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1990,
11
(06)
:700
-733
[9]
A SEMITHEORETICAL MULTIPARAMETER APPROACH TO CORRELATE SOLVENT EFFECTS ON REACTIONS AND EQUILIBRIA
[J].
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Indiana University, Bloomington
GAJEWSKI, JJ
.
JOURNAL OF ORGANIC CHEMISTRY,
1992,
57
(20)
:5500
-5506
[10]
ON THE MECHANISM OF REARRANGEMENT OF CHORISMIC ACID AND RELATED-COMPOUNDS
[J].
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GAJEWSKI, JJ
;
JURAYJ, J
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
JURAYJ, J
;
KIMBROUGH, DR
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
KIMBROUGH, DR
;
GANDE, ME
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GANDE, ME
;
GANEM, B
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GANEM, B
;
CARPENTER, BK
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CARPENTER, BK
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(04)
:1170
-1186
←
1
2
3
4
→
共 34 条
[1]
EFFECT OF POLAR-SOLVENTS ON THE RATES OF CLAISEN REARRANGEMENTS - ASSESSMENT OF IONIC CHARACTER
[J].
BRANDES, E
论文数:
0
引用数:
0
h-index:
0
BRANDES, E
;
GRIECO, PA
论文数:
0
引用数:
0
h-index:
0
GRIECO, PA
;
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
GAJEWSKI, JJ
.
JOURNAL OF ORGANIC CHEMISTRY,
1989,
54
(03)
:515
-516
[2]
COATES RM, 1987, J AM CHEM SOC, V109, P1060
[3]
THE CONFORMATIONAL EQUILIBRIUM OF CHORISMATE IN SOLUTION - IMPLICATIONS FOR THE MECHANISM OF THE NONENZYMATIC AND THE ENZYME-CATALYZED REARRANGEMENT OF CHORISMATE TO PREPHENATE
[J].
COPLEY, SD
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
COPLEY, SD
;
KNOWLES, JR
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
KNOWLES, JR
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(16)
:5008
-5013
[4]
GENERAL PARAMETERIZED SCF MODEL FOR FREE-ENERGIES OF SOLVATION IN AQUEOUS-SOLUTION
[J].
CRAMER, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, INST SUPERCOMP, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
CRAMER, CJ
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, INST SUPERCOMP, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1991,
113
(22)
:8305
-8311
[5]
WHAT CAUSES AQUEOUS ACCELERATION OF THE CLAISEN REARRANGEMENT
[J].
CRAMER, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
CRAMER, CJ
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1992,
114
(23)
:8794
-8799
[6]
MECHANISM OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHERS
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
JIE, CX
论文数:
0
引用数:
0
h-index:
0
JIE, CX
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(02)
:511
-519
[7]
THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
ZOEBISCH, EG
论文数:
0
引用数:
0
h-index:
0
ZOEBISCH, EG
;
HEALY, EF
论文数:
0
引用数:
0
h-index:
0
HEALY, EF
;
STEWART, JJP
论文数:
0
引用数:
0
h-index:
0
STEWART, JJP
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1985,
107
(13)
:3902
-3909
[8]
A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS
[J].
FIELD, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
FIELD, MJ
;
BASH, PA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
BASH, PA
;
KARPLUS, M
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
KARPLUS, M
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1990,
11
(06)
:700
-733
[9]
A SEMITHEORETICAL MULTIPARAMETER APPROACH TO CORRELATE SOLVENT EFFECTS ON REACTIONS AND EQUILIBRIA
[J].
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Indiana University, Bloomington
GAJEWSKI, JJ
.
JOURNAL OF ORGANIC CHEMISTRY,
1992,
57
(20)
:5500
-5506
[10]
ON THE MECHANISM OF REARRANGEMENT OF CHORISMIC ACID AND RELATED-COMPOUNDS
[J].
GAJEWSKI, JJ
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GAJEWSKI, JJ
;
JURAYJ, J
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
JURAYJ, J
;
KIMBROUGH, DR
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
KIMBROUGH, DR
;
GANDE, ME
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GANDE, ME
;
GANEM, B
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
GANEM, B
;
CARPENTER, BK
论文数:
0
引用数:
0
h-index:
0
机构:
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
CARPENTER, BK
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(04)
:1170
-1186
←
1
2
3
4
→