کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419370 1506983 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen bonds in alcohols:water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hydrogen bonds in alcohols:water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations
چکیده انگلیسی
The structures of the alcohols:water hydrogen complexes were fully optimized using B3LYP/ccp-VDZ calculations. We apply a set of criteria developed in terms of the CHELPG atomic charges and topological parameters of the atoms in molecules theory to evaluate the proton donor-acceptor behavior of the water molecule within the both ethanol:water and t-butanol:water complexes. The results show that the water molecule interacts simultaneously with the hydroxyl and the hydrogen atoms of the methyl groups in the ethanol and t-butanol, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 774, Issues 1–3, 6 November 2006, Pages 83-88
نویسندگان
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