Theoretical and Comparative Study of the Complex [RuCl<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>(Gly)] by Density Functional Theory

• 作者: Anderson D. Galvã Andressa Teixeira Barros Nunes Ribeiro Dário Batista Fortaleza Fabrício Tarso de Moraes Jesyca Mayra F. D. dos Santos Kátia Meirelles D. de Sousa Kelly Aparecida da Encarna??o Amorim Marcio Adriano S. Chagas o Wagner B. dos Santos
• 来源期刊: 无机化学期刊(英文)
• 学科: 化学
• 关键词: COMPUTATIONAL Methods Isomeric Structures Simulations
• 年，卷（期）: 2018,（1）
• 页码范围: 43-53
• 页数: 11页
• 分类号: O6

摘要

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.