کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417121 | 1506912 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT and ab initio potential energy scan and hydrogen bond analysis of Nα-substituted hydrazino acetamides: Characterization of the “hydrazinoturn” hydrogen bonding pattern
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We studied a series of model primary amides in gas phase at the DFT (B3LYP) and HF at 6-31+G/6-31+Gââ levels of theory in order to shed light on their conformation, structure, and intramolecular hydrogen bonding network. A potential energy scan was performed by rotating around the appropriate bond for each molecule studied in this paper. In this manner, it was possible to show that the amidic group of these model compounds acts as H-bond donor and interacts with two different H-bond acceptors which stabilizes a C8 pseudocycle, the so called “hydrazinoturn”. This study was addressed theoretically in order to understand the conformation adopted by hydrazino acetamides as model compounds for aza-β3-peptides. We thus investigated the conformational analysis of hydrazinoturns computationally and showed that these systems represent a very stabilizing folding driving force, provided that the neighboring molecular functional groups do not imply other competing hydrogen bonding patterns.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 92-97
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 92-97
نویسندگان
Hossein A. Dabbagh, Elham Rasti, Alexandre Hocquet, Philippe Le Grel,