| Full text | |
| Author(s): Show less - |
Fernandes, Andre G. de A.
[1]
;
Viana, Rommel B.
[2]
;
Moreno-Fuquen, Rodolfo
[3]
;
Gatto, Claudia C.
[4]
;
Lang, Ernesto S.
[5]
;
Modolo, Marcel Z.
[2]
;
Silva, Amandha K.
[6]
;
Lemos, Sebastiao S.
[4]
;
Hagenbach, Adelheid
[7]
;
Abram, Ulrich
[7]
;
Deflon, Victor M.
[6]
Total Authors: 11
|
| Affiliation: | [1] Univ Estadual Santa Cruz, Dept Ciencias Exatas & Tecnol, Campus Soane Nazare de Andrade, Ilheus, BA - Brazil
[2] Univ Fed Alfenas, Dept Quim, Alfenas, MG - Brazil
[3] Univ Valle, Dept Quim, Grp Cristalog, Santiago De Cali - Colombia
[4] Univ Brasilia, Inst Quim, Brasilia, DF - Brazil
[5] Univ Fed Santa Maria, Dept Quim, Santa Maria, RS - Brazil
[6] Univ Sao Paulo, Inst Quim Sao Carlos, Sao Carlos, SP - Brazil
[7] Free Univ Berlin, Inst Chem, Berlin - Germany
Total Affiliations: 7
|
| Document type: | Journal article |
| Source: | Journal of Molecular Structure; v. 1250, n. 3 FEB 15 2022. |
| Web of Science Citations: | 0 |
| Abstract | |
Three new neutral oxorhenium(V) complexes were prepared with a 5-hydroxy-3-methyl-5-phenylpyrazoline-1-(S-benzyldithiocarbazate) ligand (H(2)bdtc): {[}ReOCl(bdtc)(PPh3)] (1), {[}ReOBr(bdtc)(PPh3)] (2) and {[}ReO(bdtc)(cysteamine)] (3). These rhenium complexes were characterized based on elemental, ESI(+)-MS, IR, NMR (H-1 and P-31), and X-ray diffraction analyses. The bdtc(2-) ligand took on different coordination arrangements in the rhenium complexes, including a planar equatorial coordination in 1 and a facial coordination in complex 3. Complexes 1 and 3 crystallize in monoclinic space groups P2(1)/n and P2(1)/c, respectively. The conformational stability caused by the unimolecular arrangement of the ligands was evaluated by the Density Functional Theory (DFT) calculation with the purpose of determining the balance involving the equilibrium among the possible stereoisomers in isolated phase and solvent. Moreover, frontier molecular orbitals, Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM), bond order indices and molecular electrostatic potential analysis were performed to understand the electronic properties. (C) 2021 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 12/19175-2 - Characterization of metal complexes with medicinal applications: a spectroscopy and a quantum chemical investigation |
| Grantee: | Rommel Bezerra Viana |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 13/14957-5 - Research potential against tuberculosis of a new class of furoxan compounds and nanostructured compounds of the ruthenium(II) and copper (II) |
| Grantee: | Fernando Rogério Pavan |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 09/54011-8 - Acquisition of a single-crystal X-ray diffractometer for the structural analysis of small molecules and proteins |
| Grantee: | Victor Marcelo Deflon |
| Support Opportunities: | Multi-user Equipment Program |