کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591019 | 1507005 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and stability of thiourea with water, DFT and MP2 calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The relative stabilities of thiourea in water are investigated computationally by considering thiourea-water complexes containing up to 1-6 water molecules (CS(NH2)2â¯(H2O)n=1-6) using density functional theory and MP2 ab initio molecular orbital theory. The results show that the thiourea complex is stable and has an unusually high affinity for incoming water molecules. The clusters are progressively stabilized by the addition of water molecules, as indicated by the increasing of the binding energy. The binding energy of the cluster to each H2O molecule is about 33 kJ molâ1 for n=1-5.The C-S bond, N-C bond distance, Mulliken populations and binding energy keep approximately constant as the clusters increase in size with an increasing number of H2O molecules. As the solvation progresses, the C-S distance increases monotonically while the Mulliken populations on the C-S bond reduces monotonically with the addition of each H2O molecule, indicating that the C-S bond of the thiourea unit in the clusters is de-stabilized with an increasing number of H2O molecules. Charge transfers for the clusters are mainly found at N, S atoms of the thiourea.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 133-141
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 133-141
نویسندگان
Zhou Weiqun, Yang Wen, Qiu Lihua,