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ABINITIO MOLECULAR-ORBITAL STUDY OF ORGANIC-REACTIONS - ENERGY, CHARGE, AND SPIN DECOMPOSITION ANALYSES AT TRANSITION-STATE AND ALONG REACTION PATHWAY
被引:130
作者
:
NAGASE, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
NAGASE, S
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
机构
:
[1]
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
[2]
INST MOLEC SCI,OKAZAKI 444,JAPAN
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
1978年
/ 100卷
/ 06期
关键词
:
D O I
:
10.1021/ja00474a005
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:1666 / 1672
页数:7
相关论文
共 70 条
[31]
CHEMICAL REACTIVITY AND CONCEPT OF CHARGE- AND FRONTIER-CONTROLLED REACTIONS
KLOPMAN, G
论文数:
0
引用数:
0
h-index:
0
KLOPMAN, G
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1968,
90
(02)
: 223
-
&
[32]
KUNYLO MJ, 1969, J CHEM PHYS, V50, P5076
[33]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
: 6377
-
+
[34]
HETEROLYSIS AND PYROLYSIS OF ALKYL HALIDES IN GAS PHASE
MACCOLL, A
论文数:
0
引用数:
0
h-index:
0
机构:
Sir William Ramsay and Ralph Forster laboratories, University College, London W.C.I.
MACCOLL, A
[J].
CHEMICAL REVIEWS,
1969,
69
(01)
: 33
-
&
[35]
CASE FOR CONCERTED SN2 MECHANISM OF NUCLEOPHILIC ALIPHATIC SUBSTITUTION
MCLENNAN, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV AUCKLAND,DEPT CHEM,AUCKLAND,NEW ZEALAND
UNIV AUCKLAND,DEPT CHEM,AUCKLAND,NEW ZEALAND
MCLENNAN, DJ
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1976,
9
(08)
: 281
-
287
[36]
MEANING AND USE OF ARRHENIUS ACTIVATION ENERGY
MENZINGER, M
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Yale University, New Haven, Connecticut
MENZINGER, M
WOLFGANG, R
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Yale University, New Haven, Connecticut
WOLFGANG, R
[J].
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,
1969,
8
(06)
: 438
-
+
[37]
POTENTIAL-ENERGY SURFACE FOR HYDROGEN ABSTRACTION AND EXCHANGE IN H + CH4 SYSTEM
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
MOROKUMA, K
DAVIS, RE
论文数:
0
引用数:
0
h-index:
0
DAVIS, RE
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(04)
: 1060
-
&
[38]
MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS .3. C=O H-O HYDROGEN BOND IN H2CO H2O AND H2CO 2H2O
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
MOROKUMA, K
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(03)
: 1236
-
&
[39]
ALL-ELECTRON NONEMPIRICAL CALCULATIONS OF POTENTIAL SURFACES .4. ABSTRACTION REACTIONS OF CHLORINE ON METHANE
MOTELL, EL
论文数:
0
引用数:
0
h-index:
0
机构:
CALIF STATE UNIV SAN FRANCISCO,DEPT CHEM,SAN FRANCISCO,CA 94132
MOTELL, EL
FINK, WH
论文数:
0
引用数:
0
h-index:
0
机构:
CALIF STATE UNIV SAN FRANCISCO,DEPT CHEM,SAN FRANCISCO,CA 94132
FINK, WH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1976,
98
(23)
: 7152
-
7156
[40]
MULLIKEN RS, 1956, RECL TRAV CHIM PAY B, V75, P845
←
1
2
3
4
5
6
7
→
共 70 条
[31]
CHEMICAL REACTIVITY AND CONCEPT OF CHARGE- AND FRONTIER-CONTROLLED REACTIONS
KLOPMAN, G
论文数:
0
引用数:
0
h-index:
0
KLOPMAN, G
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1968,
90
(02)
: 223
-
&
[32]
KUNYLO MJ, 1969, J CHEM PHYS, V50, P5076
[33]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
: 6377
-
+
[34]
HETEROLYSIS AND PYROLYSIS OF ALKYL HALIDES IN GAS PHASE
MACCOLL, A
论文数:
0
引用数:
0
h-index:
0
机构:
Sir William Ramsay and Ralph Forster laboratories, University College, London W.C.I.
MACCOLL, A
[J].
CHEMICAL REVIEWS,
1969,
69
(01)
: 33
-
&
[35]
CASE FOR CONCERTED SN2 MECHANISM OF NUCLEOPHILIC ALIPHATIC SUBSTITUTION
MCLENNAN, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV AUCKLAND,DEPT CHEM,AUCKLAND,NEW ZEALAND
UNIV AUCKLAND,DEPT CHEM,AUCKLAND,NEW ZEALAND
MCLENNAN, DJ
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1976,
9
(08)
: 281
-
287
[36]
MEANING AND USE OF ARRHENIUS ACTIVATION ENERGY
MENZINGER, M
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Yale University, New Haven, Connecticut
MENZINGER, M
WOLFGANG, R
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Yale University, New Haven, Connecticut
WOLFGANG, R
[J].
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,
1969,
8
(06)
: 438
-
+
[37]
POTENTIAL-ENERGY SURFACE FOR HYDROGEN ABSTRACTION AND EXCHANGE IN H + CH4 SYSTEM
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
MOROKUMA, K
DAVIS, RE
论文数:
0
引用数:
0
h-index:
0
DAVIS, RE
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(04)
: 1060
-
&
[38]
MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS .3. C=O H-O HYDROGEN BOND IN H2CO H2O AND H2CO 2H2O
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
MOROKUMA, K
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(03)
: 1236
-
&
[39]
ALL-ELECTRON NONEMPIRICAL CALCULATIONS OF POTENTIAL SURFACES .4. ABSTRACTION REACTIONS OF CHLORINE ON METHANE
MOTELL, EL
论文数:
0
引用数:
0
h-index:
0
机构:
CALIF STATE UNIV SAN FRANCISCO,DEPT CHEM,SAN FRANCISCO,CA 94132
MOTELL, EL
FINK, WH
论文数:
0
引用数:
0
h-index:
0
机构:
CALIF STATE UNIV SAN FRANCISCO,DEPT CHEM,SAN FRANCISCO,CA 94132
FINK, WH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1976,
98
(23)
: 7152
-
7156
[40]
MULLIKEN RS, 1956, RECL TRAV CHIM PAY B, V75, P845
←
1
2
3
4
5
6
7
→