Molecular mechanics study of the inclusion of trimethylbenzene isomers in α-cyclodextrin

被引：4
|
作者：
Zhou, DH [1 ]
Wu, Y
Xu, QM
Yang, LJ
Bai, CL
Tan, ZY
机构：
[1] Liaoning Normal Univ, Dalian 116029, Peoples R China
[2] Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
来源：
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2000年 / 37卷 / 1-4期
关键词：
molecular mechanics calculation; inclusion; solvation energy; alpha-cyclodextrin; trimethylbenzene;
D O I：
10.1023/A:1008168131152
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular mechanics calculations were employed to study the inclusion of triethylbenzene isomers in alpha-cyclodextrin and their solvation energy in aqueous solution. Trimethylbenzene penetrates partially into the cavity of alpha-cyclodextrin to form 1 : 1 or 2: 1 host-guest complexes. The interaction energy between host and guest is dominated by van der Waals energy. The inclusion complexes have higher solvation energies than free alpha-cyclodextrin.
引用
收藏
页码：273 / 279
页数：7
相关论文
共 50 条
  • [1] Molecular Mechanics Study of the Inclusion of Trimethylbenzene Isomers in α-Cyclodextrin
    Danhong Zhou
    Yu Wu
    Qingmin Xu
    Linjing Yang
    Chunli Bai
    Zhongyen Tan
    Journal of inclusion phenomena and macrocyclic chemistry, 2000, 37 : 273 - 279
  • [2] Molecular mechanics study of the inclusion of trimethylbenzene isomers in α-cyclodextrin
    Zhou, Danhong
    Wu, Yu
    Xu, Qingmin
    Yang, Linjing
    Bai, Chunli
    Tan, Zhongyen
    Journal of Inclusion Phenomena, 2000, 37 (1-4): : 273 - 279
  • [3] The enthalpic stabilization on molecular inclusion of butanediol isomers into cyclodextrin cavities
    Fujisawa, M
    Kimura, T
    Takagi, S
    FLUID PHASE EQUILIBRIA, 1997, 136 (1-2) : 197 - 205
  • [4] Molecular mechanics study of β-cyclodextrin 6-O-monobenzoate inclusion complexes
    Jiang, P
    Sun, HW
    Shen, RX
    Shi, J
    Lai, CM
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 528 : 211 - 217
  • [5] Fluorimetric and molecular mechanics study of the inclusion complex of 2-quinoxalinyl-phenoxathiin with β-cyclodextrin
    Matei, Iulia
    Nicolae, Anca
    Hillebrand, Mihaela
    JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 2007, 57 (1-4) : 597 - 601
  • [6] Fluorimetric and molecular mechanics study of the inclusion complex of 2-quinoxalinyl-phenoxathiin with β-cyclodextrin
    Iulia Matei
    Anca Nicolae
    Mihaela Hillebrand
    Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2007, 57 : 597 - 601
  • [7] Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
    Alvira, E.
    JOURNAL OF CHEMISTRY, 2017, 2017
  • [8] A volumetric study of molecular inclusion by α-cyclodextrin
    Isaacs, NS
    Young, DJ
    TETRAHEDRON LETTERS, 1999, 40 (20) : 3953 - 3956
  • [9] A kinetic study of C-60/gamma-cyclodextrin inclusion complexation by molecular mechanics
    Kim, HS
    Jeon, SJ
    CHEMICAL COMMUNICATIONS, 1996, (07) : 817 - 818
  • [10] Determination of interaction in the inclusion complex of zwitterionic phenylalanine and beta-cyclodextrin: (molecular mechanics study)
    Fatiha, Madi
    Djameleddine, Khatmi
    Leila, Largate
    ORIENTAL JOURNAL OF CHEMISTRY, 2008, 24 (01) : 43 - 48
12345