Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations
In this research, structures of M(BAE) (where M = VO(IV), Zn(II), Cu(II) and Ni (II), BAE = bis(acetylacetone)ethylenediimine), [Ni(BFE)], [Ni(BBE)] and [Ni(BCE)] (where BFE = bis(1,1,1-triflouroacetylacetone)ethylenediimine, BBE = bis(benzoylacetone)ethylenediimine and BCE = bis(3-hloroacetylaceton...
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| Format: | Article |
| Language: | English |
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Egyptian Petroleum Research Institute
2017-12-01
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| Series: | Egyptian Journal of Petroleum |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1110062114200213 |
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| author | Ali Hossein Kianfar Roghayeh Hashemi Fath |
| author_facet | Ali Hossein Kianfar Roghayeh Hashemi Fath |
| author_sort | Ali Hossein Kianfar |
| collection | DOAJ |
| description | In this research, structures of M(BAE) (where M = VO(IV), Zn(II), Cu(II) and Ni (II), BAE = bis(acetylacetone)ethylenediimine), [Ni(BFE)], [Ni(BBE)] and [Ni(BCE)] (where BFE = bis(1,1,1-triflouroacetylacetone)ethylenediimine, BBE = bis(benzoylacetone)ethylenediimine and BCE = 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. |
| format | Article |
| id | doaj-art-142bfa67766b47fabf1422dd0c6f5e28 |
| institution | Kabale University |
| issn | 1110-0621 |
| language | English |
| publishDate | 2017-12-01 |
| publisher | Egyptian Petroleum Research Institute |
| record_format | Article |
| series | Egyptian Journal of Petroleum |
| spelling | doaj-art-142bfa67766b47fabf1422dd0c6f5e282025-08-20T03:54:33ZengEgyptian Petroleum Research InstituteEgyptian Journal of Petroleum1110-06212017-12-0126486587410.1016/j.ejpe.2015.03.010Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculationsAli Hossein Kianfar0Roghayeh Hashemi Fath1Department of Chemistry, Isfahan University of Technology, Isfahan, IranYoung Researchers and Elite Club, Gachsaran Branch, Islamic Azad University, Gachsaran, IranIn this research, structures of M(BAE) (where M = VO(IV), Zn(II), Cu(II) and Ni (II), BAE = bis(acetylacetone)ethylenediimine), [Ni(BFE)], [Ni(BBE)] and [Ni(BCE)] (where BFE = bis(1,1,1-triflouroacetylacetone)ethylenediimine, BBE = bis(benzoylacetone)ethylenediimine and BCE = 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.http://www.sciencedirect.com/science/article/pii/S1110062114200213Schiff base ligandsTheoretical studyTautomerism reactionsX-ray dataAb initio calculations |
| spellingShingle | Ali Hossein Kianfar Roghayeh Hashemi Fath Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations Egyptian Journal of Petroleum Schiff base ligands Theoretical study Tautomerism reactions X-ray data Ab initio calculations |
| title | Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| title_full | Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| title_fullStr | Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| title_full_unstemmed | Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| title_short | Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| title_sort | theoretical study of the structures of schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations |
| topic | Schiff base ligands Theoretical study Tautomerism reactions X-ray data Ab initio calculations |
| url | http://www.sciencedirect.com/science/article/pii/S1110062114200213 |
| work_keys_str_mv | AT alihosseinkianfar theoreticalstudyofthestructuresofschiffbasecompoundsandthermodynamicstudyofthetautomerismreactionsbyabinitiocalculations AT roghayehhashemifath theoreticalstudyofthestructuresofschiffbasecompoundsandthermodynamicstudyofthetautomerismreactionsbyabinitiocalculations |