کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416279 1506884 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO
چکیده انگلیسی
Ab initio and density functional calculations were used to analyze the O3-HNCO and O3-HCNO clusters in the gas phase. Interaction of O3 with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH⋯O, CH⋯O, O⋯O, N⋯O and C⋯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1–3, 15 December 2010, Pages 1-5
نویسندگان
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