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THEORETICAL CALCULATIONS OF PROTON AFFINITIES OF AZINES - PREDICTION OF THE RELATIVE BASICITIES AND PREFERRED PROTONATION SITES
被引:32
作者
:
SANZ, JF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN
UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN
SANZ, JF
[
1
]
论文数:
引用数:
h-index:
机构:
ANGUIANO, J
[
1
]
VILARRASA, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN
UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN
VILARRASA, J
[
1
]
机构
:
[1]
UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1988年
/ 9卷
/ 07期
关键词
:
D O I
:
10.1002/jcc.540090709
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:784 / 789
页数:6
相关论文
共 30 条
[1]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
[J].
BINKLEY, JS
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CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
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;
POPLE, JA
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CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
;
HEHRE, WJ
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0
引用数:
0
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CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(03)
:939
-947
[2]
BINKLEY JS, GAUSSIAN 82
[3]
BOULTON AJ, 1984, COMPREHENSIVE HET 2B, V3
[4]
CONCEPTUAL-MODEL OF THROUGH-BONDS INTERACTIONS
[J].
BRUNCK, TK
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0
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0
机构:
STANFORD UNIV,DEPT CHEM,STANFORD,CA 94305
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;
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WEINHOLD, F
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
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:4392
-4393
[5]
EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES
[J].
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UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
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ANDRADE, JG
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UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
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;
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UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
SCHLEYER, PV
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1981,
103
(18)
:5609
-5612
[6]
EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
[J].
CLARK, T
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JOURNAL OF COMPUTATIONAL CHEMISTRY,
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(03)
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[7]
VARIANCE ALGORITHM FOR MINIMIZATION
[J].
DAVIDON, WC
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-&
[8]
BASIS SET AND CORRELATION-EFFECTS ON COMPUTED PROTON AFFINITIES OF SOME OXYGEN AND NITROGEN BASES
[J].
DELBENE, JE
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[J].
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.
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[10]
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[J].
DEWAR, MJS
论文数:
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0
h-index:
0
机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
DEWAR, MJS
;
THIEL, W
论文数:
0
引用数:
0
h-index:
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机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
THIEL, W
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(15)
:4899
-4907
←
1
2
3
→
共 30 条
[1]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
[J].
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
BINKLEY, JS
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
;
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(03)
:939
-947
[2]
BINKLEY JS, GAUSSIAN 82
[3]
BOULTON AJ, 1984, COMPREHENSIVE HET 2B, V3
[4]
CONCEPTUAL-MODEL OF THROUGH-BONDS INTERACTIONS
[J].
BRUNCK, TK
论文数:
0
引用数:
0
h-index:
0
机构:
STANFORD UNIV,DEPT CHEM,STANFORD,CA 94305
STANFORD UNIV,DEPT CHEM,STANFORD,CA 94305
BRUNCK, TK
;
论文数:
引用数:
h-index:
机构:
WEINHOLD, F
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1976,
98
(15)
:4392
-4393
[5]
EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES
[J].
CHANDRASEKHAR, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
CHANDRASEKHAR, J
;
ANDRADE, JG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
ANDRADE, JG
;
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, GERMANY
SCHLEYER, PV
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1981,
103
(18)
:5609
-5612
[6]
EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
[J].
CLARK, T
论文数:
0
引用数:
0
h-index:
0
CLARK, T
;
CHANDRASEKHAR, J
论文数:
0
引用数:
0
h-index:
0
CHANDRASEKHAR, J
;
SPITZNAGEL, GW
论文数:
0
引用数:
0
h-index:
0
SPITZNAGEL, GW
;
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
SCHLEYER, PV
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1983,
4
(03)
:294
-301
[7]
VARIANCE ALGORITHM FOR MINIMIZATION
[J].
DAVIDON, WC
论文数:
0
引用数:
0
h-index:
0
DAVIDON, WC
.
COMPUTER JOURNAL,
1968,
10
(04)
:406
-&
[8]
BASIS SET AND CORRELATION-EFFECTS ON COMPUTED PROTON AFFINITIES OF SOME OXYGEN AND NITROGEN BASES
[J].
DELBENE, JE
论文数:
0
引用数:
0
h-index:
0
DELBENE, JE
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(04)
:296
-301
[9]
GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
DEWAR, MJS
;
THIEL, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
THIEL, W
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(15)
:4907
-4917
[10]
GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
DEWAR, MJS
;
THIEL, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
THIEL, W
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(15)
:4899
-4907
←
1
2
3
→