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Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin
Zhou, DH; Wu, Y; Xu, QM; Yang, LJ; Bai, CL; Tan, ZY
2000-05-01
Source PublicationJOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
ISSN0923-0750
Volume37Issue:1-4Pages:273-279
AbstractMolecular 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.
KeywordMolecular Mechanics Calculation Inclusion Solvation Energy Alpha-cyclodextrin Trimethylbenzene
Indexed BySCI
Language英语
WOS IDWOS:000086963700023
PublisherSPRINGER
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75966
Collection中国科学院化学研究所
Corresponding AuthorZhou, DH
Affiliation1.Liaoning Normal Univ, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhou, DH,Wu, Y,Xu, QM,et al. Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin[J]. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,2000,37(1-4):273-279.
APA Zhou, DH,Wu, Y,Xu, QM,Yang, LJ,Bai, CL,&Tan, ZY.(2000).Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin.JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,37(1-4),273-279.
MLA Zhou, DH,et al."Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin".JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY 37.1-4(2000):273-279.
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