1. SÍNTESE, CARACTERIZAÇÃO E MODELAGEM MOLECULAR DE [M(OH2)2(NCS)2(nico)2] (M = MnII, FeII).
- Author
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Gian Fachini, Lucas, Barros Baptistella, Gabriel, Sousa Santana, Francielli, de Macedo Calvitti, Gregory Moro, Gioppo Nunes, Giovana, and Lemos de Sá, Eduardo
- Subjects
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COORDINATION compounds , *INORGANIC compounds , *DENSITY functional theory , *ELECTRONIC structure , *MANGANESE - Abstract
The preparation of two coordination compounds of the general formula [M(OH2)2(NCS)2(nico)2] is provided, where nico = 3-pyridine carboxiamide and M = manganese(II) (A) and iron(II) (B). Compounds were characterized by spectroscopic techniques (IR and UV-vis) and by the monocrystal's X-ray diffraction. A and B electronic structures were analyzed by Density Functional Theory (DFT) and the semi-empirical Hamiltonian INDO/S, determining spin multiplicity of the fundamental state through investigations of energies of the autoconsistent energies and of the theoretical and experimental UV-vis electronic specters. Results reveal that spin multiplicities of compounds A and B are respectively S = 2 and S = 5/2. There was a good concordance between experimental specters and those obtained by molecular modeling. The above reinforces its use as an exploratory tool in the study of inorganic compounds and new materials. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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