ABINITIO CALCULATIONS OF THE GEOMETRIES AND IR-SPECTRA OF 2 DERIVATIVES OF TETRAMETHYLENEETHANE

被引:18
作者
CHOI, YN [1 ]
JORDAN, KD [1 ]
PAIK, YH [1 ]
CHANG, WG [1 ]
DOWD, P [1 ]
机构
[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260
关键词
D O I
10.1021/ja00230a068
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:7575 / 7576
页数:2
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共 10 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]   EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS [J].
BORDEN, WT ;
DAVIDSON, ER .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4587-4594
[3]   TETRAMETHYLENEETHANE, A GROUND-STATE TRIPLET [J].
DOWD, P ;
CHANG, W ;
PAIK, YH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (23) :7416-7417
[4]   THE 2,3-DIMETHYLENECYCLOHEXA-1,3-DIENE DIRADICAL IS A GROUND-STATE TRIPLET [J].
DOWD, P ;
CHANG, WH ;
PAIK, YH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (17) :5284-5285
[5]  
Dowd P., 1970, J AM CHEM SOC, V92, P1066
[6]   ABINITIO CALCULATIONS OF THE SINGLET TRIPLET ENERGY SEPARATION IN 3,4-DIMETHYLENEFURAN AND RELATED DIRADICALS [J].
DU, P ;
HROVAT, DA ;
BORDEN, WT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (25) :8086-8087
[7]   ABINITIO CALCULATIONS PREDICT A SINGLET GROUND-STATE FOR TETRAMETHYLENEETHANE [J].
DU, P ;
BORDEN, WT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (03) :930-931
[8]   2,2-DIMETHYL-4,5-DIMETHYLENE-1,3-CYCLOPENTANEDIYL [J].
ROTH, WR ;
KOWALCZIK, U ;
MAIER, G ;
REISENAUER, HP ;
SUSTMANN, R ;
MULLER, W .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1987, 26 (12) :1285-1287
[9]   ISOLATION AND ENERGY WELL OF THE 2,3-DIMETHYLENE-1,4-CYCLOHEXADIYL DIRADICAL [J].
ROTH, WR ;
BIERMANN, M ;
ERKER, G ;
JELICH, K ;
GERHARTZ, W ;
GORNER, H .
CHEMISCHE BERICHTE-RECUEIL, 1980, 113 (02) :586-597
[10]   DIRADICALS AS INTERMEDIATES IN CHEMICAL REACTIONS - 2,3-DIMETHYLENE-1,4-CYCLOHEXADIYL [J].
ROTH, WR ;
ERKER, G .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1973, 12 (06) :503-504