کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9577278 1505189 2005 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Are resonance-assisted hydrogen bonds 'resonance assisted'? A theoretical NMR study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Are resonance-assisted hydrogen bonds 'resonance assisted'? A theoretical NMR study
چکیده انگلیسی
The concept of resonance-assisted hydrogen bonds (RAHBs) is one of the most frequently used concepts in structural chemistry. Computed equation-of-motion coupled cluster singles and doubles (EOM-CCSD) O-O and N-N coupling constants through intramolecular X-H-X hydrogen bonds (2hJX-X) and MP2 1H chemical shifts of the X-H-X protons have been used to investigate RAHBs in model saturated and unsaturated systems. The computed results suggest that the NMR properties of these molecules do not receive significant contributions from resonance, but are a consequence of the σ-skeleton framework.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 411, Issues 4–6, 15 August 2005, Pages 411-415
نویسندگان
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