Pd(II) and Pd(IV) complexes with 5-methyl-5-(4-pyridyl)hydantoin: synthesis, physicochemical, theoretical, and pharmacological investigation.
Spectrochim Acta A Mol Biomol Spectrosc
; 135: 1019-31, 2015 Jan 25.
Article
em En
| MEDLINE
| ID: mdl-25171052
ABSTRACT
The reaction of K2[PdCl4] and PdCl2 with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) proceeded with the formation of two different Pd complexes, PdL2Cl2 (1) and PdL2Cl4 (2c), corresponded to a substitution reaction and a substitution reaction along with unanticipated oxidation, respectively. The nature of the oxidizing agent is unknown. These compounds have been studied by elemental analysis, IR, (1)H and (13)CNMR, molar conductivity, and cyclic voltammetry. In addition, structural optimization by DFT calculations and simulation of NMR spectra have been performed and compared with the experimental data. NBO analysis, HOMO and LUMO, have been used to elucidate the information regarding charge transfer within the molecules. Theoretical studies confirmed that in 1 and 2c the trans structures are about 41 and 33 kJ mol(-1) more stable than cis ones. Antibacterial activity and in vitro cytotoxicity of these compounds, as respectively assessed in six bacterial strains and two human tumor cell lines, have been investigated. Results showed the title complexes have the capacity of inhibiting the metabolic growth of bacteria and tumor cells to different extents.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Paládio
/
Fenômenos Químicos
/
Hidantoínas
Idioma:
En
Ano de publicação:
2015
Tipo de documento:
Article