Estudo da reatividade de N-(2-hidroxietil)-N'-(4-metilfenil) guanidina com cobre (II): uma abordagem experimental e computacional
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2011-02-25
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Universidade Federal de Goiás
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This work presents the synthesis of N-[-(4-methylphenyl)]-thiourea, the ligand N-[N'-(2-hydroxyethyll)-(4-methylphenyl)]-guanidine and the copper II complex. The compounds were characterized by infrared spectroscopy,1H NMR and X-ray diffraction. The results of X-ray shows the mode of ligand coordination to the metal ion, in addition to square planar structure, a connection is observed for the trans chromophore CuN2O2. Conformational studies of the molecule the ligand N-[N'-(2-hydroxyethyl)-(4-methylphenyl)]-guanidine and were performed to compare experimental data with calculated data. the computation of ligand molecule N-[N'-(2-hydroxyethyl)-(4-methylphenyl)]-guanidine shows the small energy difference between the threes tautomers, it is not possible to state firmly the most stable. The 1H NMR data show that the solution is more abundant in the tautomer II and III. Calculations of energy transition states for the reaction path. In addition to the calculations of imaginary for the characterization of transition states.
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MAGALHÃES, River Souza. Estudo da reatividade de N-(2-hidroxietil)-N'-(4-metilfenil) guanidina com cobre (II): uma abordagem experimental e computacional. 2011. 70 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2011.