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| Association constant prediction for the inclusion of alpha-cyclodextrin with benzene derivatives by an artificial neural network | |
| Alternative Title | J. Incl. Phenom. Macrocycl. Chem. |
| Liu, L; Li, WG; Guo, QX | |
| 1999-07-01 | |
| Source Publication | JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
 |
| ISSN | 0923-0750 |
| Volume | 34Issue:3Pages:291-298 |
| Abstract | 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; 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 |
| Keyword | Artificial Neural Network Driving Force Alpha-cyclodextrin Inclusion |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | BETA-CYCLODEXTRIN ; AQUEOUS-MEDIUM ; STABILITY-CONSTANTS ; BINDING CONSTANTS ; COMPLEX-FORMATION ; DRIVING-FORCE ; CHEMISTRY ; SYSTEMS ; THERMODYNAMICS ; MOLECULES |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000081052100007 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/5862 |
| Collection | 研究所（批量导入） |
| Affiliation | 1.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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| File Name/Size | DocType | Version | Access | License | ||
| Association constant（53KB） | 限制开放 | CC BY-NC-SA | Application Full Text | |||
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