کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
691375 1460433 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Investigation of the inclusion processes of N-acetyl-4-aminophenol with Me-β-cyclodextrin: A computational study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی تکنولوژی و شیمی فرآیندی
پیش نمایش صفحه اول مقاله
Investigation of the inclusion processes of N-acetyl-4-aminophenol with Me-β-cyclodextrin: A computational study
چکیده انگلیسی

The binding of the N-acetyl-4-aminophenol (NAPAP) with Me-β-CD was investigated using semi-empirical and ONIOM2 methods. Two modes of complexation were considered for studying such complex. In A complex the OH group of the guest was pointed toward smaller rim of Me-β-CD, while in B complex the OH group was directed to the wider rim. The semi-empirical results gives that B model is more preferred than A one. Also, the ONIOM2 calculations give preference to B model. The geometrical analysis of the inclusion complexes shows that both NAPAP and Me-β-CD were deformed to increase mutual interactions. Finally, natural bond orbital (NBO) analysis reveals that Van Der Waals interactions are the main driving force of formation of inclusion complex.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of the Taiwan Institute of Chemical Engineers - Volume 45, Issue 2, March 2014, Pages 387–392
نویسندگان
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