A comparative quantum-chemical analysis of electronic structures and spectroscopic parameters of cycloalkanes and cyclopolysilanes

被引：0
|
作者：
N. D. Chuvylkin
V. M. Promyslov
机构：
[1] Russian Academy of Sciences,N. D. Zelinsky Institute of Organic Chemistry
来源：
Russian Chemical Bulletin | 1997年 / 46卷
关键词：
cyclopolysilanes; cycloalkanes; ionization potentials; electronic absorption spectra; quantum-chemical analysis; the Huzinaga method with allowance for electronic relaxation; INDO approximation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A comparative quantum-chemical analysis of the electronic structures and spectroscopic parameters of the cycloalkanes C3H6, C4H8, C5H10, and C6H12 and their silicon analogs Si3H6, Si4H8, Si5H10 and Si6H12 was performed in the framework of the SCF MO LCAO method in the INDO approximation. Qualitative interpretation of “abnormal” ionization potentials and energies of electronic absorption spectra of cyclopolysilanes has been given.
引用
收藏
页码：1057 / 1059
页数：2
相关论文
共 50 条
  • [21] Joint X-ray spectroscopic and quantum-chemical study of the electronic structure of pentafluorophenylalkyl ethers
    A. V. Okotrub
    L. G. Bulusheva
    G. G. Furin
    V. V. Murakhtanov
    Russian Chemical Bulletin, 1998, 47 : 2362 - 2370
  • [22] Quantum-chemical investigations of spectroscopic properties of a fluorescence probe
    Titova, T. Yu.
    Morozova, Yu. P.
    Zharkova, O. M.
    Artyukhov, V. Ya.
    Korolev, B. V.
    RUSSIAN PHYSICS JOURNAL, 2012, 55 (04) : 369 - 377
  • [23] Quantum-chemical study of geometrical and electronic structures of thiophene-based bicyclic polymers
    Hong, SY
    Song, JM
    JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (49): : 10248 - 10253
  • [24] Quantum-chemical investigations of spectroscopic properties of a fluorescence probe
    T. Yu. Titova
    Yu. P. Morozova
    O. M. Zharkova
    V. Ya. Artyukhov
    B. V. Korolev
    Russian Physics Journal, 2012, 55 : 369 - 377
  • [25] QUANTUM-CHEMICAL AND UV-SPECTROSCOPIC INVESTIGATION OF ISOCYTOSINE
    SEMENOV, SG
    TULUB, AA
    STETSENKO, AI
    SKALETSKII, EK
    ZHURNAL OBSHCHEI KHIMII, 1988, 58 (04): : 901 - 905
  • [26] QUANTUM-CHEMICAL CALCULATIONS OF THE SPECTROSCOPIC PARAMETERS OF HETEROAROMATIC-COMPOUNDS CONTAINING SULFUR AND SELENIUM ATOMS
    GULIEV, AA
    SMOLYAR, AE
    ABRONIN, IA
    LITVINOV, VP
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1986, 35 (10): : 2055 - 2058
  • [27] Quantum-chemical and spectroscopic studies of structures of 1:2 complexes of carbonyl compounds with aluminum halides
    Belenkii, LI
    Lubuzh, ED
    Chuvylkin, ND
    RUSSIAN CHEMICAL BULLETIN, 1996, 45 (12) : 2717 - 2722
  • [28] APPLICATION OF ELECTRONIC SPECTROSCOPY AND QUANTUM-CHEMICAL MODELING FOR ANALYSIS OF PRODUCTS OF AUTOXIDATION OF ADRENALINE
    Guzov, E. A.
    Kazin, V. N.
    Moshareva, V. A.
    Zhukova, A. A.
    JOURNAL OF APPLIED SPECTROSCOPY, 2019, 85 (06) : 1107 - 1113
  • [29] QUANTUM-CHEMICAL ANALYSIS OF ELECTRONIC-STRUCTURE OF SOLVENTS FOR CELLULOSE (AMINE OXIDES)
    YAKIMANSKII, AV
    BOCHEK, AM
    ZUBKOV, VA
    PETROPAVLOVSKII, GA
    JOURNAL OF APPLIED CHEMISTRY OF THE USSR, 1991, 64 (03): : 556 - 559
  • [30] Application of Electronic Spectroscopy and Quantum-Chemical Modeling for Analysis of Products of Autoxidation of Adrenaline
    E. A. Guzov
    V. N. Kazin
    V. A. Moshareva
    A. A. Zhukova
    Journal of Applied Spectroscopy, 2019, 85 : 1107 - 1113
12345