| Full text | |
| Author(s): |
Orenha, Renato Pereira
;
Santiago, Regis Tadeu
;
Andrade Haiduke, Roberto Luiz
;
Galembeck, Sergio Emanuel
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Journal of Computational Chemistry; v. 38, n. 12, p. 9-pg., 2017-05-01. |
| Abstract | |
Two treatments of relativistic effects, namely effective core potentials (ECP) and all-electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2-TZVP calculations. Specifically, the reaction energies of reduction (A-F), isomerization (G-I), and Cl- negative trans influence in relation to NH3 (J-L) are considered. The ECP and DKH2 approaches provided geometric parameters close to experimental data and the same ordering for energy changes of reactions A-L. From geometries optimized with ECP, the electronic energies are also determined by means of the same ECP and basis set combined with the computational methods: MP2, M06, BP86, and its derivatives, so as B2PLYP, LC-wPBE, and CCSD(T) (reference method). For reactions A-I, B2PLYP provides the best agreement with CCSD(T) results. Additionally, B3LYP gave the smallest error for the energies of reactions J-L. (c) 2017 Wiley Periodicals, Inc. (AU) | |
| FAPESP's process: | 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium |
| Grantee: | Roberto Luiz Andrade Haiduke |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 15/15176-2 - How to tune the Ru-NO coordination bond: insight from Kohn-Sham molecular orbital theory and energy decomposition analyses |
| Grantee: | Renato Pereira Orenha |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate (Direct) |
| FAPESP's process: | 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets |
| Grantee: | Roberto Luiz Andrade Haiduke |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 11/20351-7 - Computational study of ruthenium-nitosyl compounds |
| Grantee: | Renato Pereira Orenha |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |