ABINITIO CALCULATION OF RESONANCE ENERGIES - BENZENE AND CYCLOBUTADIENE

被引:165
作者
HESS, BA
SCHAAD, LJ
机构
关键词
D O I
10.1021/ja00364a600
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:7500 / 7505
页数:6
相关论文
共 53 条
[1]   AROMATICITY OF NON-ALTERNANT ANNULENOANNULENES AND OF CORANNULENES [J].
AGRANAT, I ;
HESS, BA ;
SCHAAD, LJ .
PURE AND APPLIED CHEMISTRY, 1980, 52 (06) :1399-1407
[2]   CONFORMATIONAL ANALYSIS .57. CALCULATION OF CONFORMATIONAL STRUCTURES OF HYDROCARBONS BY WESTHEIMER-HENDRICKSON-WIBERG METHOD [J].
ALLINGER, NL ;
MILLER, MA ;
VANCATLE.FA ;
HIRSCH, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4345-&
[3]   DELOCALIZED DICARBANIONS AND HIGHER DELOCALIZED CARBANIONS [J].
BATES, RB ;
HESS, BA ;
OGLE, CA ;
SCHAAD, LJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (17) :5052-5058
[4]   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
[5]   AN ABINITIO STUDY OF THE INPLANE HARMONIC FORCE-FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-1,3-BUTADIENE AND TRANS-1,3-BUTADIENE [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) :243-255
[6]  
Cohen E. R., 1973, Journal of Physical and Chemical Reference Data, V2, P663, DOI 10.1063/1.3253130
[7]   ON PERTURBATION CALCULATIONS FOR PI-ELECTRONS AND THEIR APPLICATION TO BOND LENGTH RECONSIDERATIONS IN AROMATIC HYDROCARBONS [J].
COULSON, CA ;
GOLEBIEWSKI, A .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 78 (506) :1310-&
[8]  
Coulson CA, 1939, PROC R SOC LON SER-A, V169, P0413, DOI 10.1098/rspa.1939.0006
[9]  
COULSON CA, 1965, DICT PI ELECTRON CAL, pR29
[10]  
COX JD, 1970, THERMOCHEMISTRY ORGA