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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
تکنولوژی و شیمی فرآیندی
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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
Journal: Journal of the Taiwan Institute of Chemical Engineers - Volume 45, Issue 2, March 2014, Pages 387–392
نویسندگان
Largate Leila, Madi Fatiha, Khatmi Djamel Eddine, Nouar Leila,