کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1194941 | 1492373 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical calculations on the structure and stability of Mg2+XH3OH complexes in the gas phase (XÂ =Â C, Si, and Ge)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structure and stability of Mg2+XH3OH complexes in gas phase (XÂ =Â C, Si and Ge) have been studied using the B3LYP/6-31Â +Â G(d) and CBS-QB3 levels of theory. Several dissociation pathways for Mg2+XH3OH complexes have been investigated. The complexes are thermodynamically stable with respect to the loss of H+, OH+, XH3, XH4, and XH4+ but thermodynamically unstable toward the loss of XH3+, XH3OH+, and XH3O+ ions. The presence of sizable kinetic energy barriers (25-81Â kcal/mol) for unimolecular dissociation hinders the exothermic processes. This indicates that Mg2+XH3OH complexes can form metastable species and is likely observed under appropriate experimental conditions. On the other hand, endothermic channels are unlikely occurred under mild experimental conditions. Binding energies in the investigated complexes parallel charge transfer from ligands to the Mg2+ ion. Comparison between B3LYP and CBS-QB3 results is also presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Mass Spectrometry - Volume 263, Issues 2â3, 1 June 2007, Pages 267-275
Journal: International Journal of Mass Spectrometry - Volume 263, Issues 2â3, 1 June 2007, Pages 267-275
نویسندگان
Ahmed M. El-Nahas, Safinaz H. El-Demerdash, El-Sayed E. El-Shereefy,