کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411261 1501929 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations
چکیده انگلیسی
To investigate the effect of NO2 group on the hydrogen bond strength, the charge distributions, steric effects, and electron delocalization in NO2MA and MA were studied by the Natural Bond Orbital (NBO) method for optimized model compounds at B3LYP/6-311++G** level of theory. The results of NBO analysis indicate that the electron-withdrawing effect of NO2 group decreases the hydrogen bond strength, but the steric and resonance effects increase the strength of the bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 782, Issues 2–3, 23 January 2006, Pages 191-199
نویسندگان
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