Molecular structure and conformational transitions of dichloroacetylchloride

被引：0
|
作者：
G. B. Soifer
V. P. Feshin
机构：
[1] Perm State University,Institute of Technical Chemistry, Ural Division
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2006年 / 47卷
关键词：
dichloroacetylchloride; calculations; molecular structure of conformers; potential curve of internal rotation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
RHF and MP2 techniques in 6–31G(d) basis set have been used to determine the structure of the isolated molecule CHCl2COCl in two stable conformations (cis-and gosh-), as well as in transition states arising due to the rotary motion of CHCl2 group around the C—C bond. The energy gap between the conformers and the relevant potential barriers has been calculated using the obtained potential dependence of the internal rotation. Plausible conformation of dichloroacetylchloride is discussed on the basis of 35Cl NQR.
引用
收藏
页码：371 / 374
页数：3
相关论文
共 50 条
  • [41] CONFORMATIONAL FLEXIBILITY OF POLYNUCLEOTIDE - MOLECULAR-STRUCTURE OF DNA
    SASISEKHARAN, V
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1979, (SEP): : 15 - 15
  • [42] The crystal structure of platyphylline and molecular conformational analysis of integerrimine
    Öztürk, S
    Ide, S
    Sener, B
    Fun, HK
    SPECTROSCOPY LETTERS, 2000, 33 (04) : 495 - 507
  • [43] Molecular Structure and Conformational Behavior of a NematogenA Statistical Approach
    Praveen, P. Lakshmi
    Ojha, Durga P.
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2011, 537 : 64 - 75
  • [44] MOLECULAR-STRUCTURE AND CONFORMATIONAL SWITCHING OF A VIRAL ADHESIN
    MAKHOV, AM
    TRUS, BL
    CONWAY, JF
    SIMON, MN
    ZURABISHVILI, TG
    MESYANZHINOV, VV
    STEVEN, AC
    BIOPHYSICAL JOURNAL, 1993, 64 (02) : A64 - A64
  • [45] Conformational transitions of maleic acid segment drive pH induced in SMA structure and
    Kislova, S.
    Motov, V.
    Myasnyanko, I.
    Pytskii, I.
    Goncharuk, S.
    Boldyrev, I.
    JOURNAL OF MOLECULAR LIQUIDS, 2024, 398
  • [46] STRUCTURE AND CONFORMATIONAL TRANSITIONS IN GRAFTED POLYMER-CHAINS LAYERS - NEW THEORY
    ZHULINA, YB
    PRYAMITSYN, VA
    BORISOV, OV
    VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA A, 1989, 31 (01): : 185 - 194
  • [47] Conformational transitions in polymers with nonlinear dissipative processes during electronic structure reconstruction
    Shikhovtseva, ES
    PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2005, 349 (3-4) : 421 - 430
  • [48] Disorder-to-order conformational transitions in protein structure and its relationship to disease
    Paola Mendoza-Espinosa
    Victor García-González
    Abel Moreno
    Rolando Castillo
    Jaime Mas-Oliva
    Molecular and Cellular Biochemistry, 2009, 330 : 105 - 120
  • [49] Conformational transitions in macromolecules of complex chemical structure during liquid crystalline ordering
    Volchek, B
    Shilov, S
    Purkina, A
    Medvedeva, D
    MACROMOLECULAR SYMPOSIA, 1997, 113 : 67 - 80
  • [50] Disorder-to-order conformational transitions in protein structure and its relationship to disease
    Mendoza-Espinosa, Paola
    Garcia-Gonzalez, Victor
    Moreno, Abel
    Castillo, Rolando
    Mas-Oliva, Jaime
    MOLECULAR AND CELLULAR BIOCHEMISTRY, 2009, 330 (1-2) : 105 - 120
12345