THEORETICAL-STUDY OF STRUCTURE OF CYCLOBUTADIENE

被引:147
作者
KOLLMAR, H [1 ]
STAEMMLER, V [1 ]
机构
[1] RUHR UNIV BOCHUM,CHEM ABT,LEHRSTUHL THEORET CHEM,D-4630 BOCHUM,FED REP GER
关键词
D O I
10.1021/ja00453a009
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:3583 / 3587
页数:5
相关论文
共 24 条
[1]   PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].
AHLRICHS, R ;
LISCHKA, H ;
STAEMMLER, V ;
KUTZELNIGG, W .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234
[2]  
AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
[3]   CAN A SQUARE OR EFFECTIVELY SQUARE SINGLET BE GROUND-STATE OF CYCLOBUTADIENE [J].
BORDEN, WT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (21) :5968-5970
[4]   AB INITIO STUDY ON STABILITY AND GEOMETRY OF CYCLOBUTADIENE [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :354-+
[5]  
Carrington A., 1979, INTRO MAGNETIC RESON
[6]   PHOTOCHEMICAL TRANSFORMATIONS .40. MONODEUTERIOCYCLOBUTADIENES AND DIDEUTERIOCYCLOBUTADIENES [J].
CHAPMAN, OL ;
DELACRUZ, D ;
ROTH, R ;
PACANSKY, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (04) :1337-1338
[7]   PHOTOCHEMICAL TRANSFORMATIONS .48. CYCLOBUTADIENE [J].
CHAPMAN, OL ;
MCINTOSH, CL ;
PACANSKY, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (02) :614-617
[8]   MINDO-3 STUDY OF CYCLOBUTADIENE [J].
DEWAR, MJS ;
KOLLMAR, HW .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (10) :2933-2934
[9]  
HADDON RC, 1975, J AM CHEM SOC, V97, P6582, DOI 10.1021/ja00855a052
[10]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .26. GEOMETRIES, ENERGIES, AND POLARITIES OF C4 HYDROCARBONS [J].
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (24) :6941-6955