کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
170850 458419 2013 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation
چکیده انگلیسی

The structural aspects for the complexation of ortho-anisidine (O-AN)/β-cyclodextrin were explored by using PM6, density function theory B3LYP/6-31G*, M05-2X/6-31G*, B3PW91/6-31G*, MPW1PW91/6-31G*, HF/6-31G* methods and several combinations of ONIOM2 hybrid calculations. Calculations were performed upon the inclusion complexation of β-cyclodextrin (β-CD) with neutral (O-AN1) and cationic (O-AN2) species of ortho-anisidine. The obtained results with PM6 method clearly indicate that the formed complexes are energetically favored, the complex of O-AN2/β-CD in B orientation is significantly more favorable than the others energetically. The structures show the presence of several intermolecular hydrogen bond interactions that were studied on the basis of natural bonding orbital (NBO) analysis, employed to quantify the donor–acceptor interactions between ortho-anisidine and β-CD.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 16, Issue 8, August 2013, Pages 696–703
نویسندگان
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