کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5142503 1496034 2016 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Mononuclear gallium (III) complexes based on salicylaldoximes: Theoretical study of structures, topological and NBO analysis of hydrogen bonding interactions involving O-H···O bonds
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Mononuclear gallium (III) complexes based on salicylaldoximes: Theoretical study of structures, topological and NBO analysis of hydrogen bonding interactions involving O-H···O bonds
چکیده انگلیسی
The intramolecular O-H···O resonance-assisted hydrogen bonds in crystal structures of mononuclear gallium (III) complexes with salicylaldoximes are investigated. The molecular structures of these compounds were taken from X-ray crystal structures and further used to perform theoretical calculations at B3LYP/6-311G(d, p) level. The geometrical parameters of O-H···O intramolecular H-bonds were analyzed. The natural bond orbital theory (NBO) and the atoms in molecules theory (AIM) were also applied to get a 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: Arabian Journal of Chemistry - Volume 9, Supplement 1, September 2016, Pages S361-S372
نویسندگان
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