Síntese, determinação estrutural, análise dos orbitais naturais de ligação e estudo espectroscópico vibracional e eletrônico do composto de coordenação BIS (Dietilditiocarbamato) Ferro(II) [Fe(DDTC)2].

Abstract

We performed the synthesis, computational molecular modeling and vibrational/electronic spectroscopic analysis of the coordination complex Iron(II) Bis(Diethyldithiocarbamate) [Fe(DDTC)2]. The optimization of the molecular structure was performed using Density Functional Theory with the functional B3LYP and basis set 6-311G(d,p). The experimental FT-IR and Raman spectra of the complex were recorded in the range 4000 – 0 cm-1, in order to correlate them with the calculated spectra. Most of the DFT calculated frequencies were found to agree with the experimental results. In order to investigate the internal electronic mobility of the complex, we performed the natural bond orbital analysis (NBO), which provides information regarding intramolecular charge transfer interactions that result from the overlapping of bonding and antibonding orbitals, as well as information about the electronic distribution between the HOMO and LUMO orbitals due to charge transfers. We also correlated the calculated and experimental UV-Vis spectra in order to investigate the configurations of several excited states of the complex that involve intra-ligand transitions. The results corroborate the existence of several Ligand to Metal and and Metal to Ligand charge transfer transitions, as well as metal-centered d-d transitions.