ABINITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - CONFIGURATION INTERACTION STUDIES ON GROUND AND LOWER EXCITED-STATES OF N-METHYLCARBAZOLE

被引:21
作者
MURK, D [1 ]
NITZSCHE, LE [1 ]
CHRISTOFFERSEN, RE [1 ]
机构
[1] UNIV KANSAS,DEPT CHEM,LAWRENCE,KS 66045
关键词
D O I
10.1021/ja00473a008
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:1371 / 1378
页数:8
相关论文
共 16 条
[1]   AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE [J].
BATRA, IP ;
BAGUS, PS ;
CLEMENTI, E ;
SEKI, H .
THEORETICA CHIMICA ACTA, 1974, 32 (04) :279-293
[2]   CNDO-S STUDIES ON ELECTRONIC-STRUCTURE OF CARBAZOLES .1. PARENT MOLECULE [J].
BIGELOW, RW ;
JOHNSON, GE .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) :4861-4871
[3]  
CHRISTOFFERSEN RE, 1973, J AM CHEM SOC, V95, P8526, DOI 10.1021/ja00807a005
[4]  
DAVIS TD, 1974, J AM CHEM SOC, V97, P1347
[5]   CONFIGURATION INTERACTION STUDIES OF GROUND AND EXCITED STATES OF POLYATOMIC MOLECULES .2. ELECTRONIC STATES AND SPECTRUM OF PYRAZINE [J].
HACKMEYER, M ;
WHITTEN, JL .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) :3739-+
[6]   SPECTROSCOPIC STUDY OF CARBAZOLE BY PHOTOSELECTION [J].
JOHNSON, GE .
JOURNAL OF PHYSICAL CHEMISTRY, 1974, 78 (15) :1512-1521
[7]   TOWARD A DETAILED ORBITAL THEORY OF SUBSTITUENT EFFECTS - CHARGE-TRANSFER, POLARIZATION, AND METHYL-GROUP [J].
LIBIT, L ;
HOFFMANN, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (05) :1370-1383
[8]   ABINITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - CONFIGURATION INTERACTION CALCULATIONS ON GROUND AND LOWER EXCITED-STATES OF CARBAZOLE [J].
NITZSCHE, LE ;
CHABALOWSKI, C ;
CHRISTOFFERSEN, RE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (16) :4794-4801
[9]   DIRECTIVE EFFECTS IN ELECTROPHILIC AROMATIC SUBSTITUTION (IPSO FACTORS) - NITRATION OF HALOANISOLES [J].
PERRIN, CL ;
SKINNER, GA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (14) :3389-&
[10]  
PETKE JD, 1977, INT J QUANTUM CHEM Q, V4, P343