Use of quantum chemical methods to study cyclodextrin chemistry

被引：145
作者：
Liu, L [1 ]
Guo, QX [1 ]
机构：
[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China
来源：
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2004年 / 50卷 / 1-2期
关键词：
ab initio; AM1; cyclodextrin complexation; molecular recognition; PM3;
D O I：
10.1007/s10847-003-8847-3
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Studies of cyclodextrin chemistry by quantum chemical methods are briefly surveyed. Emphases are put on what types of quantum chemical methods can be used for cyclodextrin chemistry, how to use quantum chemical methods to find the global minimum, to study the structures, binding energies, driving forces for cyclodextrin complexes, as well as chemical reactions occurring inside cyclodextrin cavities. Problems associated with the application of quantum chemical methods in cyclodextrin chemistry are also discussed.
引用
收藏
页码：95 / 103
页数：9
相关论文
共 92 条
  • [31] A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS
    FIELD, MJ
    BASH, PA
    KARPLUS, M
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (06) : 700 - 733
  • [32] Detection of paramagnetic pH-dependent inclusion complexes between β-cyclodextrin dimers and nitroxide radicals
    Franchi, P
    Lucarini, M
    Pedulli, GF
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (16) : 1842 - 1845
  • [33] A theoretical study on the inclusion complexation of cyclodextrins with inorganic cations and anions
    Fu, Y
    Liu, L
    Guo, QX
    [J]. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 2002, 43 (3-4) : 223 - 229
  • [34] Observation and interpretation of anomalous inorganic anion binding with alpha- and beta-cyclodextrins in aqueous media
    Godinez, LA
    SchulzeFiehn, BG
    Patel, S
    Criss, CM
    Evanseck, JD
    Kaifer, AE
    [J]. SUPRAMOLECULAR CHEMISTRY, 1996, 8 (01) : 17 - 22
  • [35] Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide -: a two-sided semiempirical approach
    Granados, AM
    de Rossi, RH
    Barbiric, DA
    Castro, EA
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 619 : 91 - 100
  • [36] Cyclodextrin-based molecular machines
    Harada, A
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 2001, 34 (06) : 456 - 464
  • [37] Huang MJ, 1997, INT J QUANTUM CHEM, V65, P1135, DOI 10.1002/(SICI)1097-461X(1997)65:6<1135::AID-QUA12>3.0.CO
  • [38] 2-4
  • [39] Huang MJ, 1997, INT J QUANTUM CHEM, V64, P711, DOI 10.1002/(SICI)1097-461X(1997)64:6<711::AID-QUA8>3.0.CO
  • [40] 2-Z
12345678910