2018
DOI: 10.4236/ojic.2018.81004
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Theoretical and Comparative Study of the Complex [RuCl<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>(Gly)] by Density Functional Theory

Abstract: In this work, the use of computational methods was essential to distinguish the three possible isomeric structures of the [RuCl 3 (H 2 O) 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 experim… Show more

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