کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5410309 | 1506555 | 2016 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Analysis of coordination states for Dy(II) and Dy(III) complexes in ionic liquids by Raman spectroscopy and DFT calculation
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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: Analysis of coordination states for Dy(II) and Dy(III) complexes in ionic liquids by Raman spectroscopy and DFT calculation Analysis of coordination states for Dy(II) and Dy(III) complexes in ionic liquids by Raman spectroscopy and DFT calculation](/preview/png/5410309.png)
چکیده انگلیسی
Moreover, the optimized geometries and the bonding energies of [Dy(II)(cis-TFSA)4]2 â and [Dy(III)(cis-TFSA)5]2 â clusters were also investigated from DFT calculations with ADF package. The bonding energy; ÎEb was calculated from ÎEb = Etot(cluster) â Etot(Dy2,3 +) â nEtot([TFSA]â), so that ÎEb ([Dy(II)(cis-TFSA)4]2 â) and ÎEb([Dy(III)(cis-TFSA)5]2 â) were â 2135.37 and â 4284.21 kJ molâ 1, respectively. This result revealed that [Dy(III)(cis-TFSA)5]2 â cluster formed stronger coordination bonds than [Dy(II)(cis-TFSA)4]2 â cluster. The average atomic charges and the bond distances of these clusters were consistent with the thermodynamic properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 215, March 2016, Pages 308-315
Journal: Journal of Molecular Liquids - Volume 215, March 2016, Pages 308-315
نویسندگان
Masahiko Matsumiya, Ryo Kazama, Katsuhiko Tsunashima,