عنوان
Investigation of the hydrogenation reaction of imidazopyrimidinecarbene and Si /Ge heavier analogues using by computational methods
نویسنده (گان)
Tarighedar,Elham
چکیده مقاله
Mehdi kalhor*1, Elhamtarighedar1 and Hamideh yamola1 1 Department of Chemistry, Payame Noor University, , Iran *Email: mekakhor@yahoo.com Carbenes are one of the most important intermediates of organic compounds, which are always Investigated their structure and reactivity.Since hydrogen interactions are the most important interactions of covalent bond,In this study, the hydrogenation of C7H9N3X N-heterocyclic carbene and the germilene and silyleneheavier analoguesare studied using by DFT and MP2 methods in quantum mechanics and at the6-311G (d, f)theoretical levels.For this purpose, carbene structures and hydrogen molecule as a reactant materials are optimized at first energy and their enthalpiesobtained.Then the structure of the hydrogenated product is also optimized and has been calculated.Based on the results,all three compounds become more stable after hydrogenation (Scheme 1) Scheme 1. The Hydrogenation reaction of the carbene analogues. With comparison of the products energy level and reactant the reaction to carbene and silyleneisomers are associated with the release of energy and in the case of germilene isomer, this reaction is heated which indicates the less tendency of germilene isomer to react with hydrogen.These results are in full compliance with the higher stability of germilene isomer than the other two isomers (Carbeneand silylene isomers)Also, the results show the higher stability of the hydrogenated carbene isomer in compared with the other products. References [1] B. Gehrhus, P.B. Hitchcock, M.F. Lappert J. Heinicke, R. Boese, D. Blaser, J. Organomet. Chem.1996, 521,21I-220. [2] A. Wolfgang, C. Herrmann, C. Kocher, Angen. Chem. Int. Ed. Engi.1997,36,2162-2187. [3] F.Ullah, A.I. Oprea, K. Kindermann, G.Bajor, T.Veszprémi,J.Heinicke, J. Organomet. Chem. 2009, 694, 397-403.

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