Determining the number of resonance structures in concealed non-Kekulean benzenoid hydrocarbons

被引:14
作者
Dias, JR [1 ]
Cash, GC
机构
[1] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA
[2] US EPA, Off Pollut Prevent & Tox, Risk Assessment Div 7403, Washington, DC 20460 USA
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 01期
关键词
D O I
10.1021/ci000064t
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The number of resonance structures (SC:) for previously published concealed non-Kekulean benzenoid hydrocarbons is determined. Using a simple computer program, analytical expressions for determining SC for various classes of non-Kekulean (free-radical) benzenoid hydrocarbons are derived, and some properties of concealed non-Kekulean benzenoid hydrocarbons are studied.
引用
收藏
页码:129 / 133
页数:5
相关论文
共 12 条
  • [1] ALLINSON G, 1994, J MATER SCI-MATER EL, V5, P67
  • [2] Topological resonance energy of fullerenes
    Babic, D
    Brinkmann, G
    Dress, A
    [J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (05): : 920 - 923
  • [3] CVETKOVIC D, 1988, RECENT RESULTS THEOR, P139
  • [4] THE HUNT FOR CONCEALED NON-KEKULEAN POLYHEXES
    Cyvin, S. J.
    Brunvoll, J.
    Cyvin, B. N.
    [J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 1990, 4 (01) : 47 - 54
  • [5] Two-dimensional arrays in the analysis of trends in series of molecules: Strongly subspectral molecular graphs, formula periodic tables, and number of resonance structures
    Dias, JR
    [J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (03): : 810 - 815
  • [6] Dias JR, 1999, PHYS CHEM CHEM PHYS, V1, P5081
  • [7] Structure and properties of non-classical polymers. Part XII: A new family of high-spin polycyclic 1-D systems
    Dietz, F
    Tyutyulkov, N
    [J]. CHEMICAL PHYSICS, 1999, 246 (1-3) : 255 - 265
  • [8] An instance of trivalent carbon triphenylmethyl
    Gomberg, M
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1900, 22 (11) : 757 - 771
  • [9] CONCEALED NON-KEKULEAN BENZENOIDS
    GUO, XF
    ZHANG, FJ
    BRUNVOLL, J
    CYVIN, BN
    CYVIN, SJ
    [J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1995, 35 (02): : 226 - 232
  • [10] TOPOLOGICAL EFFECTS ON MO ENERGIES
    POLANSKY, OE
    ZANDER, M
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 1982, 84 (3-4) : 361 - 385