کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1410983 | 1501905 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Intramolecular NH⋯O resonance-assisted hydrogen bonds in crystal structures of oxaphosphinanes and chromones—DFT calculations and AIM analysis
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The intramolecular NH⋯O resonance-assisted hydrogen bonds in crystal structures of oxaphosphinanes and chromones are investigated. The molecular structures of these compounds were taken from X-ray crystal structures and further used to perform theoretical calculations at B3LYP/6-311++G(d,p) level. The geometrical parameters of NH⋯O intramolecular H-bonds were analyzed. The ‘atoms in molecules’ theory was also applied to get the more precise insight into the nature of such H-bond interactions. The bond critical points and the ring critical points were determined and their characteristics were also analyzed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 831, Issues 1–3, 17 April 2007, Pages 135–143
Journal: Journal of Molecular Structure - Volume 831, Issues 1–3, 17 April 2007, Pages 135–143
نویسندگان
Magdalena Małecka,