کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8127738 | 1522962 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations](/preview/png/8127738.png)
چکیده انگلیسی
In this research, structures of M(BAE) (where MÂ =Â VO(IV), Zn(II), Cu(II) and Ni (II), BAEÂ =Â bis(acetylacetone)ethylenediimine), [Ni(BFE)], [Ni(BBE)] and [Ni(BCE)] (where BFEÂ =Â bis(1,1,1-triflouroacetylacetone)ethylenediimine, BBEÂ =Â bis(benzoylacetone)ethylenediimine and BCEÂ =Â bis(3-hloroacetylacetone)ethylenediimine) were determined by MP2 theoretical study. The thermodynamics of the tautomerism reactions was studied and the equilibrium constant of the reactions was calculated. The optimized molecular geometry and atomic charges were calculated using MP2 method with 6-31G(d) basis set and compared with the reported X-ray data. Nickel and copper complexes have a planar structure while the zinc structure shows a distorted square-planar N2O2 coordination geometry. The vanadyl structure has a square-pyramide N2O3 coordination geometry. Also the bond lengths and the bond angles were studied and compared.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Egyptian Journal of Petroleum - Volume 26, Issue 4, December 2017, Pages 865-874
Journal: Egyptian Journal of Petroleum - Volume 26, Issue 4, December 2017, Pages 865-874
نویسندگان
Ali Hossein Kianfar, Roghayeh Hashemi Fath,