کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374316 1504255 2012 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study
چکیده انگلیسی
► Molecular structure of two adjacent hydrogen bonds (O-H⋯O, N-H⋯O) was demonstrated. ► The electron localizability indicator (ELI) and delocalization index (DI) were employed. ► The analysis of the source function (SF) was applied. ► The resonance effect is more pronounced for O-H⋯O than for N-H⋯O interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 407, 15 October 2012, Pages 20-28
نویسندگان
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