Citation: Qing Xiang GUO, Shuang Hui LUO, Hong WANG, Mao Sen ZHANG, You Cheng LIU. PREDICTION OF STABILITY CONSTANTS FOR INCLUSION COMPLEXES OF β-CYCLODEXTRIN WITH SUBSTITUTED BENZENES BY ARTIFICIAL NEURAL NETWORKS[J]. Chinese Chemical Letters, ;1996, 7(3): 285-288. shu

PREDICTION OF STABILITY CONSTANTS FOR INCLUSION COMPLEXES OF β-CYCLODEXTRIN WITH SUBSTITUTED BENZENES BY ARTIFICIAL NEURAL NETWORKS

a Department of Modern Chemistry, University of Science and Technology of China, Hefei 230026;
b National Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000

Received Date: 26 July 1995

Fund Project: This research was supported by the National Natural Science Foundation of China.

The stability constants (K_a) for inclusion complexes of β-cyclodextrin (β-CD) with substituted benzenes were predicted by the Artificial Neural Networks (ANN).The stability constants obtained by ANN from the substituent molar refraction (R_mx),hydrophobic coefficient (π_x) and Hammett constant (σ_x) are very close to those determined experimentally.It suggested that the van der Waals force and hydrophobic interactions play important roles in CD inclusion complex formation.
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