Theoretical and Comparative Study of the Complex [RuCl3(H2O)2(Gly)] by Density Functional Theory
| العنوان: | Theoretical and Comparative Study of the Complex [RuCl3(H2O)2(Gly)] by Density Functional Theory |
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| المؤلفون: | Jesyca Mayra F. D. dos Santos, Andressa Teixeira Barros Nunes Ribeiro, Kelly Aparecida da Encarnação Amorim, Marcio Adriano S. Chagas, Wagner Batista dos Santos, Katia Meirelles Duarte de Sousa, Fabricio Tarso de Moraes, Dario Batista Fortaleza, Anderson Dourado Galvão |
| المصدر: | Open Journal of Inorganic Chemistry. :43-53 |
| بيانات النشر: | Scientific Research Publishing, Inc., 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Diffraction, Moment (mathematics), Dipole, Work (thermodynamics), Materials science, Computational chemistry, Molecule, Density functional theory, Realization (systems), Characterization (materials science) |
| الوصف: | 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. |
| تدمد: | 2161-7414 2161-7406 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::39b8eb095a61401894f1990136de94f4Test https://doi.org/10.4236/ojic.2018.81004Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi...........39b8eb095a61401894f1990136de94f4 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 21617414 21617406 |
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