Quantitative structure-property relationship:: XXVII.: Estimation of the free energy of formation of host-guest complexes of α-cyclodextrin with benzene derivatives

被引：6
|
作者：
Golovanov, IB [1 ]
Zhenodarova, SM [1 ]
Tsygankova, IG [1 ]
机构：
[1] Russian Acad Sci, Inst Theoret & Expt Biophys, Pushchino 142290, Moscow Oblast, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2006年 / 76卷 / 02期
关键词：
Phenol; Benzene; Free Energy; Significant Role; Phenol Derivative;
D O I：
10.1134/S1070363206020186
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A structure-property relationship was used to estimate the free energy of formation of host-guest complexes of alpha-cyclodextrin with monosubstituted benzene and phenol derivatives and with symmetrical 1,4-disubstituted benzene derivatives, in which various nonvalent interactions (hydrophobic, van der Waals, donor-acceptor) play a significant role. The calculated values are well consistent with the experiment.
引用
收藏
页码：267 / 271
页数：5
相关论文
共 15 条
  • [1] Quantitative structure-property relationship: XXVII. Estimation of the free energy of formation of host-guest complexes of α-cyclodextrin with benzene derivatives
    I. B. Golovanov
    S. M. Zhenodarova
    I. G. Tsygankova
    Russian Journal of General Chemistry, 2006, 76 : 267 - 271
  • [2] Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study
    Soskic, Milan
    Porobic, Ivana
    PLOS ONE, 2016, 11 (04):
  • [3] Quantitative structure-property relationship modeling of β-cyclodextrin complexation free energies
    Katritzky, AR
    Fara, DC
    Yang, HF
    Karelson, M
    Suzuki, T
    Solov'ev, VP
    Varnek, A
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (02): : 529 - 541
  • [4] Quantitative structure-property relationship: XI. Properties of methyl benzene derivatives
    Golovanov, IB
    Zhenodarova, SM
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2003, 73 (02) : 240 - 243
  • [5] Quantitative Structure-Property Relationship: XI. Properties of Methyl Benzene Derivatives
    I. B. Golovanov
    S. M. Zhenodarova
    Russian Journal of General Chemistry, 2003, 73 : 240 - 243
  • [6] CHIRAL HOST-GUEST COMPLEXES - INTERACTION OF ALPHA-CYCLODEXTRIN WITH OPTICALLY-ACTIVE BENZENE-DERIVATIVES
    COOPER, A
    MACNICOL, DD
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1978, (08): : 760 - 763
  • [7] Quantitative structure-property relationship study of β-cyclodextrin complexation free energies of organic compounds
    Xu, Qi
    Wei, Chengzhuo
    Liu, Ruina
    Gu, Shaojin
    Xu, Jie
    CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2015, 146 : 313 - 321
  • [8] Quantitative structure-property relationship of edge weighted and degree-based entropy of benzene derivatives
    Rauf, Abdul
    Naeem, Muhammad
    Aslam, Adnan
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2022, 122 (03)
  • [9] Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods
    Suarez, Dimas
    Diaz, Natalia
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 59 (01) : 421 - 440
  • [10] Quantitative structure-property relationship: XIV. Properties of derivatives of saturated hydrocarbons and benzene, containing several polar groups
    Golovanov, IB
    Zhenodarova, SM
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2003, 73 (07) : 1100 - 1104
12