کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418265 | 1506944 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Characteristics and nature of the intermolecular interactions between thiophene and XY(X, YÂ =Â F, Cl, Br): A theoretical study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The characteristics (equilibrium geometries, interaction energies, charge transfer and orbital interactions) of the intermolecular interactions in complexes thiophene-XY(X, Y = F, Cl, Br) are examined at the second-order Møller-Plesset (MP2) level. For each complex, three types of intermolecular interactions (Ï-halogen bonded, Ï-halogen bonded and hydrogen bonded) are observed and the Ï-halogen bonded interaction is the most stable one. The NBO (natural bond orbital) analysis demonstrates that the charge transfer is important in the Ï-halogen bonded interaction and the main stabilization energy is due to the Ï(C2-C3) â Ïâ(X-Y) orbital interaction. To further study the nature of the intermolecular interactions, an SAPT (the symmetry adapted perturbation theory) energy decomposition analysis was carried out and the results indicate that both the Ï-halogen bonded and Ï-halogen bonded interactions are predominantly inductive energy in nature, while dispersion energy dominates the hydrogen bonded interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 857, Issues 1â3, 30 May 2008, Pages 13-19
Journal: Journal of Molecular Structure: THEOCHEM - Volume 857, Issues 1â3, 30 May 2008, Pages 13-19
نویسندگان
Zhao-Xu Wang, Bai-Shu Zheng, Xian-Yong Yu, Ping-Gui Yi,