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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO](/preview/png/5416279.png)
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 NHâ¯O, CHâ¯O, Oâ¯O, Nâ¯O and Câ¯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 1â3, 15 December 2010, Pages 1-5
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1â3, 15 December 2010, Pages 1-5
نویسندگان
Abedien Zabardasti, Ali Kakanejadifard, Mozhgan Kikhaei, Mohammad Solimannejad,