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Association constant prediction for the inclusion of alpha-cyclodextrin with benzene derivatives by an artificial neural network
Alternative TitleJ. Incl. Phenom. Macrocycl. Chem.
Liu, L; Li, WG; Guo, QX
1999-07-01
Source PublicationJOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
ISSN0923-0750
Volume34Issue:3Pages:291-298
AbstractThe association constants (K-a) for the inclusion complexation of alpha-cyclodextrin (alpha-CD) with 72 mono- and 1,4-disubstituted benzenes were predicted successfully by an artificial neural network (ANN) with molar refraction (R-m) and hydrophobic constant (pi) as input parameters, which reflect the volume and hydrophobicity of the substituents respectively. The predictions strongly suggested that the inclusion complexation of alpha-CD with guest molecules was mainly driven by van der Waals forces and hydrophobic interactions; The association constants (K-a) for the inclusion complexation of alpha-cyclodextrin (alpha-CD) with 72 mono- and 1,4-disubstituted benzenes were predicted successfully by an artificial neural network (ANN) with molar refraction (R-m) and hydrophobic constant (pi) as input parameters, which reflect the volume and hydrophobicity of the substituents respectively. The predictions strongly suggested that the inclusion complexation of alpha-CD with guest molecules was mainly driven by van der Waals forces and hydrophobic interactions
KeywordArtificial Neural Network Driving Force Alpha-cyclodextrin Inclusion
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
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Indexed BySCI
Language英语
WOS KeywordBETA-CYCLODEXTRIN ; AQUEOUS-MEDIUM ; STABILITY-CONSTANTS ; BINDING CONSTANTS ; COMPLEX-FORMATION ; DRIVING-FORCE ; CHEMISTRY ; SYSTEMS ; THERMODYNAMICS ; MOLECULES
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000081052100007
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Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5862
Collection研究所(批量导入)
Affiliation1.Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China
2.Chinese Acad Sci, Inst Chem Met, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liu, L,Li, WG,Guo, QX. Association constant prediction for the inclusion of alpha-cyclodextrin with benzene derivatives by an artificial neural network[J]. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,1999,34(3):291-298.
APA Liu, L,Li, WG,&Guo, QX.(1999).Association constant prediction for the inclusion of alpha-cyclodextrin with benzene derivatives by an artificial neural network.JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,34(3),291-298.
MLA Liu, L,et al."Association constant prediction for the inclusion of alpha-cyclodextrin with benzene derivatives by an artificial neural network".JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY 34.3(1999):291-298.
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