SIMULATED AB-INITIO MOLECULAR-ORBITAL TECHNIQUE .2. BENZENOID AROMATIC-HYDROCARBONS

被引:18
|
作者
EILERS, JE
OLEARY, B
LIBERLES, A
WHITMAN, DR
机构
[1] SUNY COLL, CHEM DEPT, BROCKPORT, NY 14420 USA
[2] CASE WESTERN RESERVE UNIV, CHEM DEPT, CLEVELAND, OH 44106 USA
[3] UNIV OXFORD, DEPT THEORET CHEM, OXFORD, ENGLAND
关键词
D O I
10.1021/ja00854a005
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:5979 / 5985
页数:7
相关论文
共 50 条
  • [41] MOLECULAR-ORBITAL THEORY OF THE (1)L(A) AND (1)L(B) STATES OF INDOLE .2. AN AB-INITIO STUDY
    SLATER, LS
    CALLIS, PR
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (21): : 8572 - 8581
  • [42] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS ON WATER CARBON DIOXIDE SYSTEM - MOLECULAR COMPLEXES
    JONSSON, B
    KARLSTROM, G
    WENNERSTROM, H
    CHEMICAL PHYSICS LETTERS, 1975, 30 (01) : 58 - 59
  • [43] MOLECULAR-COMPLEX BETWEEN LITHIUM AND FORMALDEHYDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY
    YANG, H
    LIAU, YH
    SU, TM
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (01): : 177 - 186
  • [44] AB-INITIO MOLECULAR-ORBITAL AND MOLECULAR GRAPHICS STUDIES OF BENZENE ADSORPTION IN NAY ZEOLITE
    OMALLEY, PJ
    BRAITHWAITE, CJ
    ZEOLITES, 1995, 15 (03): : 198 - 201
  • [45] MOLECULAR GEOMETRY AND MULLIKEN-WALSH MOLECULAR-ORBITAL MODEL - AB-INITIO STUDY
    BUENKER, RJ
    PEYERIMH.SD
    CHEMICAL REVIEWS, 1974, 74 (02) : 127 - 188
  • [46] TETRAFLUOROCYCLODISILAZANES - SYNTHESIS, CRYSTAL-STRUCTURE, AND MOLECULAR-ORBITAL AB-INITIO CALCULATIONS
    MULLER, T
    APELOIG, Y
    HEMME, I
    KLINGEBIEL, U
    NOLTEMEYER, M
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1995, 494 (1-2) : 133 - 142
  • [47] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS ON THE ASSOCIATED COMPLEXES OF LITHIUM CYANIDE WITH AMMONIA
    MOHANDAS, P
    SHIVAGLAL, MC
    CHANDRASEKHAR, J
    SINGH, S
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 55 (06) : 477 - 484
  • [48] MOLECULAR-ORBITAL STUDIES OF METHOXYCYCLOHEPTATRIENE ISOMERS - SEMIEMPIRICAL, AB-INITIO AND DFT RESULTS
    WHITE, WE
    DONOVAN, WH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 87 - COMP
  • [49] COOPERATIVE EFFECTS IN THE CYCLIC TRIMER OF METHANOL - AN AB-INITIO MOLECULAR-ORBITAL STUDY
    MO, O
    YANEZ, M
    ELGUERO, J
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1994, 120 (1-2): : 73 - 81
  • [50] AB-INITIO MOLECULAR-ORBITAL STUDY OF THE CHEMICAL-REACTIONS OF DIBORANE WITH AMMONIA
    SAKAI, S
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (16): : 5883 - 5888