AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - BENZENE AND NAPHTHALENE ISOMER CHARACTERIZATIONS AND AROMATICITY CONSIDERATIONS

被引：82
作者：
CHRISTOFFERSEN, RE
机构：
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1971年 / 93卷 / 17期
关键词：
D O I：
10.1021/ja00746a002
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：4104 / +
页数：1
相关论文
共 40 条
[1]  
[Anonymous], INT J QUANTUM CHEM
[2]   GROUND STATES OF SIGMA-BONDED MOLECULES .6. BENZENE AND ITS ISOMERS . INDUCTIVE EFFECTS IN BENZENE [J].
BAIRD, NC ;
DEWAR, MJS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (02) :352-&
[3]   CONSTRUCTION OF SOME MOLECULAR ORBITALS TO BE APPROXIMATELY INVARIANT FOR CHANGES FROM ONE MOLECULE TO ANOTHER [J].
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :296-299
[4]  
BRESLOW R, 1968, CHEM BRIT, V4, P100
[5]   ULTRAVIOLET SPECTRA OF NON-ALTERNANT HYDROCARBONS - SIGNIFICANCE OF NON-NEIGHBOUR RESONANCE INTEGRALS AND OF CONFIGURATION-INTERACTION [J].
BROWN, RD ;
BURDEN, FR ;
WILLIAMS, GR .
AUSTRALIAN JOURNAL OF CHEMISTRY, 1968, 21 (08) :1939-&
[6]   Ab initio SCF calculations for azulene and naphthalene [J].
Buenker, R. J. ;
Peyerimhoff, S. D. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :37-42
[7]   AB INITIO SCF MO AND CI CALCULATIONS ON ELECTRONIC SPECTRUM OF BENZENE [J].
BUENKER, RJ ;
WHITTEN, JL ;
PETKE, JD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2261-&
[8]   AB INITIO STUDY ON STABILITY AND GEOMETRY OF CYCLOBUTADIENE [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :354-+
[9]   STRUCTURE OF HEXAMETHYL(DEWAR BENZENE) [J].
CARDILLO, MJ ;
BAUER, SH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) :2399-+
[10]   AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - HYDROCARBON CHARACTERIZATIONS [J].
CHRISTOF.RE ;
GENSON, DW ;
MAGGIORA, GM .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (01) :239-&
1234