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ENERGIES OF NON-KEKULE MOLECULAR-STATES - CALCULATION BY A PREDICTIVELY USEFUL SEMIEMPIRICAL METHOD
被引:101
作者
:
LAHTI, PM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CONNECTICUT,DEPT CHEM,STORRS,CT 06268
LAHTI, PM
ROSSI, AR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CONNECTICUT,DEPT CHEM,STORRS,CT 06268
ROSSI, AR
BERSON, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CONNECTICUT,DEPT CHEM,STORRS,CT 06268
BERSON, JA
机构
:
[1]
UNIV CONNECTICUT,DEPT CHEM,STORRS,CT 06268
[2]
YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06520
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
1985年
/ 107卷
/ 08期
关键词
:
D O I
:
10.1021/ja00294a011
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:2273 / 2280
页数:8
相关论文
共 73 条
[1]
EXCITATION-ENERGIES IN TRIMETHYLENEMETHANE DERIVATIVES
AUSTER, SB
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
AUSTER, SB
PITZER, RM
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
PITZER, RM
PLATZ, MS
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
PLATZ, MS
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(14)
: 3812
-
3815
[2]
INCOMPLETE ELECTRONICONFIGURATIONS .5. ELECTRON STRUCTURE OF SOME BIRADICAL HYDROCARBONS
BAUDET, J
论文数:
0
引用数:
0
h-index:
0
BAUDET, J
[J].
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE,
1971,
68
(02)
: 191
-
&
[3]
POSSIBLE INFLUENCE OF A LOW-LYING COVALENT EXCITED-STATE ON ABSORPTION-SPECTRUM AND PHOTOISOMERIZATION OF 11-CIS RETINAL
BIRGE, RR
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
BIRGE, RR
SCHULTEN, K
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
SCHULTEN, K
KARPLUS, M
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
KARPLUS, M
[J].
CHEMICAL PHYSICS LETTERS,
1975,
31
(03)
: 451
-
454
[4]
CAN A SQUARE OR EFFECTIVELY SQUARE SINGLET BE GROUND-STATE OF CYCLOBUTADIENE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(21)
: 5968
-
5970
[5]
EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(14)
: 4587
-
4594
[6]
POTENTIAL SURFACES FOR LOWEST SINGLET AND TRIPLET-STATES OF CYCLOBUTADIENE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
HART, P
论文数:
0
引用数:
0
h-index:
0
HART, P
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(02)
: 388
-
392
[7]
RHF AND 2-CONFIGURATION SCF CALCULATIONS ARE INAPPROPRIATE FOR CONJUGATED DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
TETRAHEDRON,
1982,
38
(06)
: 737
-
739
[8]
OXYGEN-17 HYPERFINE SPLITTING CONSTANTS IN ESR SPECTRA OF P-SEMIQUINONES-17O
BROZE, M
论文数:
0
引用数:
0
h-index:
0
BROZE, M
LUZ, Z
论文数:
0
引用数:
0
h-index:
0
LUZ, Z
SILVER, BL
论文数:
0
引用数:
0
h-index:
0
SILVER, BL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
46
(12)
: 4891
-
&
[9]
AB INITIO STUDY ON STABILITY AND GEOMETRY OF CYCLOBUTADIENE
BUENKER, RJ
论文数:
0
引用数:
0
h-index:
0
BUENKER, RJ
PEYERIMHOFF, SD
论文数:
0
引用数:
0
h-index:
0
PEYERIMHOFF, SD
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
48
(01)
: 354
-
+
[10]
CALCULATIONS OF SINGLET AND TRIPLET-STATES OF SOME AZABENZENES BY MODIFIED INDO-CI
CHEN, SY
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
CHEN, SY
HEDGES, RM
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
HEDGES, RM
[J].
THEORETICA CHIMICA ACTA,
1973,
31
(03):
: 275
-
281
←
1
2
3
4
5
6
7
8
→
共 73 条
[1]
EXCITATION-ENERGIES IN TRIMETHYLENEMETHANE DERIVATIVES
AUSTER, SB
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
AUSTER, SB
PITZER, RM
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
PITZER, RM
PLATZ, MS
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
PLATZ, MS
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(14)
: 3812
-
3815
[2]
INCOMPLETE ELECTRONICONFIGURATIONS .5. ELECTRON STRUCTURE OF SOME BIRADICAL HYDROCARBONS
BAUDET, J
论文数:
0
引用数:
0
h-index:
0
BAUDET, J
[J].
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE,
1971,
68
(02)
: 191
-
&
[3]
POSSIBLE INFLUENCE OF A LOW-LYING COVALENT EXCITED-STATE ON ABSORPTION-SPECTRUM AND PHOTOISOMERIZATION OF 11-CIS RETINAL
BIRGE, RR
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
BIRGE, RR
SCHULTEN, K
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
SCHULTEN, K
KARPLUS, M
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
KARPLUS, M
[J].
CHEMICAL PHYSICS LETTERS,
1975,
31
(03)
: 451
-
454
[4]
CAN A SQUARE OR EFFECTIVELY SQUARE SINGLET BE GROUND-STATE OF CYCLOBUTADIENE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(21)
: 5968
-
5970
[5]
EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(14)
: 4587
-
4594
[6]
POTENTIAL SURFACES FOR LOWEST SINGLET AND TRIPLET-STATES OF CYCLOBUTADIENE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
HART, P
论文数:
0
引用数:
0
h-index:
0
HART, P
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(02)
: 388
-
392
[7]
RHF AND 2-CONFIGURATION SCF CALCULATIONS ARE INAPPROPRIATE FOR CONJUGATED DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
TETRAHEDRON,
1982,
38
(06)
: 737
-
739
[8]
OXYGEN-17 HYPERFINE SPLITTING CONSTANTS IN ESR SPECTRA OF P-SEMIQUINONES-17O
BROZE, M
论文数:
0
引用数:
0
h-index:
0
BROZE, M
LUZ, Z
论文数:
0
引用数:
0
h-index:
0
LUZ, Z
SILVER, BL
论文数:
0
引用数:
0
h-index:
0
SILVER, BL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
46
(12)
: 4891
-
&
[9]
AB INITIO STUDY ON STABILITY AND GEOMETRY OF CYCLOBUTADIENE
BUENKER, RJ
论文数:
0
引用数:
0
h-index:
0
BUENKER, RJ
PEYERIMHOFF, SD
论文数:
0
引用数:
0
h-index:
0
PEYERIMHOFF, SD
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
48
(01)
: 354
-
+
[10]
CALCULATIONS OF SINGLET AND TRIPLET-STATES OF SOME AZABENZENES BY MODIFIED INDO-CI
CHEN, SY
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
CHEN, SY
HEDGES, RM
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
TEXAS A&M UNIV,COLL SCI,DEPT CHEM,COLLEGE STN,TX 77483
HEDGES, RM
[J].
THEORETICA CHIMICA ACTA,
1973,
31
(03):
: 275
-
281
←
1
2
3
4
5
6
7
8
→