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Conformational analysis using ab initio vibrational spectroscopy: 3-methylcyclohexanone
被引:43
作者
:
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Devlin, FJ
[
1
]
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Stephens, PJ
[
1
]
机构
:
[1]
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
1999年
/ 121卷
/ 32期
关键词
:
D O I
:
10.1021/ja9910513
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:7413 / 7414
页数:2
相关论文
共 18 条
[1]
DIRECT LANTHANIDE-INDUCED-SHIFT NMR DETERMINATION OF CONFORMER POPULATIONS IN SUBSTITUTED CYCLOHEXANONES
[J].
ABRAHAM, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
ABRAHAM, RJ
;
CHADWICK, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
CHADWICK, DJ
;
GRIFFITHS, L
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
GRIFFITHS, L
;
SANCASSAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
SANCASSAN, F
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(15)
:5128
-5130
[2]
CONFORMATIONAL ANALYSIS .51. CONFORMATIONS OF CYCLOHEXANONE RINGS IN SIMPLE MOLECULES
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
;
BLATTER, HM
论文数:
0
引用数:
0
h-index:
0
BLATTER, HM
;
FREIBERG, LA
论文数:
0
引用数:
0
h-index:
0
FREIBERG, LA
;
KARKOWSK.FM
论文数:
0
引用数:
0
h-index:
0
KARKOWSK.FM
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1966,
88
(13)
:2999
-&
[3]
CONFORMATIONAL ANALYSIS .28. 3-ALKYLKETONE EFFECT
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
;
FREIBERG, LA
论文数:
0
引用数:
0
h-index:
0
FREIBERG, LA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1962,
84
(11)
:2201
-&
[4]
A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
[J].
BECKE, AD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen's University, Kingston
BECKE, AD
.
JOURNAL OF CHEMICAL PHYSICS,
1993,
98
(02)
:1372
-1377
[5]
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
[J].
Cheeseman, JR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Cheeseman, JR
;
Frisch, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Frisch, MJ
;
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Stephens, PJ
.
CHEMICAL PHYSICS LETTERS,
1996,
252
(3-4)
:211
-220
[6]
IDENTIFICATION OF CONFORMATIONAL ISOMERS OF METHYL-SUBSTITUTED CYCLOHEXANONE AND TETRAHYDROPYRAN FROZEN IN A MOLECULAR-BEAM
[J].
CORNISH, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
CORNISH, TJ
;
BAER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
BAER, T
.
JOURNAL OF PHYSICAL CHEMISTRY,
1990,
94
(07)
:2852
-2857
[7]
CONFORMATIONAL EFFECTS IN COMPOUNDS WITH 6-MEMBERED RINGS .3. CONFORMATIONAL EQUILIBRIA IN 2- + 4-METHYL-CYCLOHEXANONE - 2-ALKYLKETONE EFFECT
[J].
COTTERILL, WD
论文数:
0
引用数:
0
h-index:
0
COTTERILL, WD
;
ROBINSON, MJ
论文数:
0
引用数:
0
h-index:
0
ROBINSON, MJ
.
TETRAHEDRON,
1964,
20
(04)
:765
-&
[8]
Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and Fenchone
[J].
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Stephens, PJ
;
Cheeseman, JR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Cheeseman, JR
;
Frisch, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Frisch, MJ
.
JOURNAL OF PHYSICAL CHEMISTRY A,
1997,
101
(35)
:6322
-6333
[9]
Ab initio density functional theory study of the structure and vibrational spectra of cyclohexanone and its isotopomers
[J].
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Stephens, PJ
.
JOURNAL OF PHYSICAL CHEMISTRY A,
1999,
103
(04)
:527
-538
[10]
Eliel E.L., 1965, CONFORMATIONAL ANAL
←
1
2
→
共 18 条
[1]
DIRECT LANTHANIDE-INDUCED-SHIFT NMR DETERMINATION OF CONFORMER POPULATIONS IN SUBSTITUTED CYCLOHEXANONES
[J].
ABRAHAM, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
ABRAHAM, RJ
;
CHADWICK, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
CHADWICK, DJ
;
GRIFFITHS, L
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
GRIFFITHS, L
;
SANCASSAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
UNIV GENOA,INST ORGAN CHEM,I-16132 GENOA,ITALY
SANCASSAN, F
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(15)
:5128
-5130
[2]
CONFORMATIONAL ANALYSIS .51. CONFORMATIONS OF CYCLOHEXANONE RINGS IN SIMPLE MOLECULES
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
;
BLATTER, HM
论文数:
0
引用数:
0
h-index:
0
BLATTER, HM
;
FREIBERG, LA
论文数:
0
引用数:
0
h-index:
0
FREIBERG, LA
;
KARKOWSK.FM
论文数:
0
引用数:
0
h-index:
0
KARKOWSK.FM
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1966,
88
(13)
:2999
-&
[3]
CONFORMATIONAL ANALYSIS .28. 3-ALKYLKETONE EFFECT
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
;
FREIBERG, LA
论文数:
0
引用数:
0
h-index:
0
FREIBERG, LA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1962,
84
(11)
:2201
-&
[4]
A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
[J].
BECKE, AD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen's University, Kingston
BECKE, AD
.
JOURNAL OF CHEMICAL PHYSICS,
1993,
98
(02)
:1372
-1377
[5]
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
[J].
Cheeseman, JR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Cheeseman, JR
;
Frisch, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Frisch, MJ
;
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Stephens, PJ
.
CHEMICAL PHYSICS LETTERS,
1996,
252
(3-4)
:211
-220
[6]
IDENTIFICATION OF CONFORMATIONAL ISOMERS OF METHYL-SUBSTITUTED CYCLOHEXANONE AND TETRAHYDROPYRAN FROZEN IN A MOLECULAR-BEAM
[J].
CORNISH, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
CORNISH, TJ
;
BAER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599
BAER, T
.
JOURNAL OF PHYSICAL CHEMISTRY,
1990,
94
(07)
:2852
-2857
[7]
CONFORMATIONAL EFFECTS IN COMPOUNDS WITH 6-MEMBERED RINGS .3. CONFORMATIONAL EQUILIBRIA IN 2- + 4-METHYL-CYCLOHEXANONE - 2-ALKYLKETONE EFFECT
[J].
COTTERILL, WD
论文数:
0
引用数:
0
h-index:
0
COTTERILL, WD
;
ROBINSON, MJ
论文数:
0
引用数:
0
h-index:
0
ROBINSON, MJ
.
TETRAHEDRON,
1964,
20
(04)
:765
-&
[8]
Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and Fenchone
[J].
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Stephens, PJ
;
Cheeseman, JR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Cheeseman, JR
;
Frisch, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
Frisch, MJ
.
JOURNAL OF PHYSICAL CHEMISTRY A,
1997,
101
(35)
:6322
-6333
[9]
Ab initio density functional theory study of the structure and vibrational spectra of cyclohexanone and its isotopomers
[J].
Devlin, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Devlin, FJ
;
Stephens, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Stephens, PJ
.
JOURNAL OF PHYSICAL CHEMISTRY A,
1999,
103
(04)
:527
-538
[10]
Eliel E.L., 1965, CONFORMATIONAL ANAL
←
1
2
→