کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417140 | 1506908 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A quantum chemical study of red-shift and blue-shift hydrogen bonds in bimolecular and trimolecular methylhydrazine-hydrate complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
This study presents a theoretical discussion of the geometry and molecular parameters of the methylhydrazine-hydrate complex. Using B3LYP/6-311++G(d,p) calculations, two geometries for the methylhydrazine-hydrate complex were analyzed by considering the interaction between water in: (i) a lone nitrogen pair assisted by a methyl (I); and (ii) the nitrogen of the NH2 group (II). These geometries were examined by examining the formation of (N···H) hydrogen bonds, which were characterized using ChelpG charge transfer amounts, as well as by means of topological parameters derived from Quantum Theory of Atoms in Molecules (QTAIM) calculations. In a qualitative evaluation, both complexes (a) and (b) were compared with the corresponding trimolecular system (c) formed by methylhydrazine and two water molecules. A conclusion was then obtained by means of vibrational analysis, in which, in addition to δÏ
(H-O) red-shifts in water molecules, the stretch frequency of the H-C bond of methyl group shifted upwards, indicating the formation of a blue-shifting hydrogen bond in the methylhydrazine-bihydrate complex.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 38-42
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 38-42
نویسندگان
B.G. Oliveira, L.F.C.C. Leite,