| Full text | |
| Author(s): |
Soares, Eliene Andrade
;
Tellez, Claudio
;
Fortes, Sabrina A.
;
Coelho, Anilton
;
Versiane, Otavio
;
Ferreira, Glaucio B.
;
Antonieta Mondragon, Maria
;
Tellez, Claudio A.
Total Authors: 8
|
| Document type: | Journal article |
| Source: | Journal of Molecular Structure; v. 1256, p. 11-pg., 2022-05-15. |
| Abstract | |
Diethyldithiocarbamate Cr(III) di-hydrate, [Cr(DDTC)(2)(OH2)(2)](+) was synthesized and the analysis of its structure was performed. The calculations as well as its infrared and Raman spectra interpretation were based on the DFT/B3LYP method. The vibrational spectra show a blue shift of the bands in the high en-ergy region (C-H stretching of the-CH3 and-CH2 groups), a result corroborated by the calculated spectra. Besides, the blue shift of the C-H bands of the CH3 and CH2 groups of the complex was interpreted by means of the intermediate hybridization between the sp3 and sp2 orbitals of the carbon atoms whose bonds increased the force constants, shifting the position of the CH bands to the blue. The geometry of the complex produced wave numbers with excellent agreement with the experimental ones, thus indicating that the proposed geometry is correct. Electronic transitions spin allowed ( v1, v2 and v3) according to the time-dependent process using the B3LYP functional with basis 6-311G(d,p), and according to the TS diagram they were assigned as: v(1) 2T1g(G)<-(4)A(2g) (Bu), v2 4T2g(F)<-(4)A(2g)(Ag). v3 4T1g(F)<-(4)A(2g)(Ag). The agreement between the two procedures that led to the assignment was excellent. Natural bond orbital analysis was also carried out as a way to find the hybridization of the carbon atoms of the -CH(3 )and - CH2 groups. Koopmans' energy (eV), Mulliken population analysis and assignment for the frontier orbitals of [Cr(DDTC)(2)& nbsp;(OH2)(2)] +, with the B3LYP method, were also performed. (C)& nbsp;2022 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 19/00558-8 - Synthesis of Biomedicine Complexes and Characterization by means of Vibrational and Electronic Spectroscopy, and DFT Calulations |
| Grantee: | Claudio Alberto Tellez Soto |
| Support Opportunities: | Regular Research Grants |