Gas phase structure of the bicyclo[2,2.1]heptane (norbomane) cation radical. A combined ab initio MO and density functional study

被引：0
|
作者：
Shephard, M.J.
Paddon-Row, M.N.
机构：
来源：
Journal of Physical Chemistry | 1995年 / 99卷 / 10期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [21] Deuterium isotope effects on rotation of methyl hydrogens.: A study of the dimethyl ether radical cation by ESR spectroscopy and ab initio and density functional theory
    Shiotani, M
    Isamoto, N
    Hayashi, M
    Fängström, T
    Lunell, S
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (49) : 12281 - 12288
  • [22] Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation
    Xue, H. T.
    Lu, W. J.
    Tang, F. L.
    Li, X. K.
    Zhang, Y.
    Feng, Y. D.
    JOURNAL OF APPLIED PHYSICS, 2014, 116 (05)
  • [23] Ab initio study on the electronic structure of Mo2[(p-tol)NCHN(p-tol)]4 and its cation
    Yang, G.-H.
    Zhang, H.-X.
    Tang, A.-C.
    Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 2001, 22 (04): : 603 - 606
  • [24] Ab initio study on the electronic structure of Mo2[(p-tol)NCHN(p-tol)]4 and its cation
    Yang, GH
    Zhang, HX
    Tang, AC
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2001, 22 (04): : 603 - 606
  • [25] Density functional theory and ab-initio computational study of molecular structure, tautomerism, and geometrical isomerism of ethynyl-bridged dipyridinones: In the gas phase and dielectric media
    Tezer, Nurten
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 895 (1-3): : 100 - 106
  • [26] Ammonia gas sensing characteristics of V2O5 nanostructures: A combined experimental and ab initio density functional theory approach
    Akande, A. A.
    Mosuang, T.
    Ouma, C. N. M.
    Benecha, E. M.
    Tesfamicheal, T.
    Roro, K.
    Machatine, A. G. J.
    Mwakikunga, B. W.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 821
  • [27] Ab initio MO study of structure and stability of heteronuclear trihalide anions X2Y-@ (X, Y=Cl, Br, or I) in the gas phase and in solution
    Ogawa, Y.
    Takahashi, O.
    Kikuchi, O.
    Journal of Molecular Structure, 429 (01):
  • [28] Ab initio MO study of structure and stability of heteronuclear trihalide anions X2Y- (X, Y = Cl, Br, or I) in the gas phase and in solution
    Ogawa, Y
    Takahashi, O
    Kikuchi, O
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 429 : 187 - 196
  • [29] Ab-initio and density functional study of L- and D-forms of alanine and serine in gas phase and bulk aqueous medium
    Upadhyay, D. M.
    Rai, Amareshwar Kumar
    Rai, D. K.
    Singh, A. N.
    Kumar, Anup
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 66 (4-5) : 909 - 918
  • [30] Density Functional Theory and Ab Initio Study on the Reaction Mechanisms of the Homogeneous, Unimolecular Elimination Kinetics of Selected 1-Chloroalkenes in the Gas Phase
    Mora, Jose R.
    Lezama, Jesus
    Berroteran, Neydher
    Cordova, Tania
    Chuchani, Gabriel
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (24) : 3729 - 3738
12345