Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β-Cyclodextrin

被引：0

作者：

Djilani, I. ^{[1
]}

Nouar, L. ^{[1
]}

Madi, F. ^{[1
]}

Haiahem, S. ^{[1
]}

Bouhadiba, A. ^{[1
]}

Khatmi, D. ^{[1
]}

机构：

[1] Fac Math Informat & Mat Sci, Dept Mat Sci, Lab Computat Chem & Nanostruct, Guelma, Algeria

来源：

PROCEEDINGS OF MEST 2012: ELECTRONIC STRUCTURE METHODS WITH APPLICATIONS TO EXPERIMENTAL CHEMISTRY | 2014年 / 68卷

关键词：

PM6; METHOD; CHEMISTRY;

D O I：

10.1016/B978-0-12-800536-1.00015-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two models namely A and B were considered to investigate the inclusion process of neutral (O-AN 1) and cationic (O-AN 2) species of ortho-anisidine into beta-CD cavity by means of PM6 and B3LYP/6-31G*. The obtained results with PM6 method clearly indicate that the formed complexes are energetically favored; the O-AN2/beta-CD (B) complex is found more favored than the other complexes. The calculated deformation energies show that the geometry of beta-CD is deformed in the complexation process. Finally, from NBO analysis, the donor and acceptor interactions between O-AN and beta-CD were analyzed and discussed.

引用

页码：279 / 291

页数：13

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