کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418707 | 1506968 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
N-Hâ¦O intramolecular hydrogen bonds - The influence of external agents on Ï-electron delocalization
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
N-Hâ¦O and O-Hâ¦N intramolecular hydrogen bonds are analyzed theoretically at MP2/6-311++G(d,p) level of approximation. The influence of the external agents: Li+, Na+, HF and HCl Lewis acids, on the pseudo ring of conjugated single and double bonds closed by hydrogen bond is investigated. These external agents are responsible for the enhancement of Ï-electron delocalization and the equalization of conjugated bonds but it does not correspond to the strengthening of hydrogen bonding. The Bader theory is also applied to indicate and to analyze critical points. The characteristics of bond and ring critical points are determined to deepen the nature of Ï-electron delocalization and of hydrogen bond interaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 61-67
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 61-67
نویسندگان
SÅawomir J. Grabowski,