Author(s)

Kátia Meirelles D. de Sousa^1*, Marcio Adriano S. Chagas², Jesyca Mayra F. D. dos Santos¹, Anderson D. Galvão¹, Fabrício Tarso de Moraes¹, Andressa Teixeira Barros Nunes Ribeiro¹, Dário Batista Fortaleza¹, Kelly Aparecida da Encarnação Amorim¹, Wagner B. dos Santos¹

¹Materials Research Lab, Federal University of Mato Grosso—Campus II, Barra do Garças, Brazil.
²Institute of Chemistry, Brasília University, UNB, Brasília, Brazil.

In this work, the use of computational methods was essential to distinguish the three possible isomeric structures of the [RuCl₃(H₂O)₂(Gly)] molecule. The characterization of these molecules was performed using IR, NMR and UV-VIS simulations. Some calculations related to the optimization of structures and properties such as chemical hardness and dipole moment were also conducted. The fac-cis isomer presented promising data when compared to the experimental data, indicating that this is the likely experimentally synthesized isomer. This study demonstrates the technical utility of the computational calculations by virtue of situations that prevent the realization of X-ray diffraction.

Computational Methods, Isomeric Structures, Simulations

de Sousa, K. , Chagas, M. , dos Santos, J. , Galvão, A. , de Moraes, F. , Ribeiro, A. , Fortaleza, D. , da Encarnação Amorim, K. and dos Santos, W. (2018) Theoretical and Comparative Study of the Complex [RuCl₃(H₂O)₂(Gly)] by Density Functional Theory. Open Journal of Inorganic Chemistry, 8, 43-53. doi: 10.4236/ojic.2018.81004.