SYNTHESIS, CHARACTERIZATION AND MOLECULAR MODELING OF [M(OH2)2(NCS)2(nico)2] (M = MnII, FeII)

  • Lucas Gian Fachini Universidade Federal do Paraná
  • Gabriel Barros Baptistella Universidade Federal do Paraná
  • Francielli Sousa Santana Universidade Federal do Paraná
  • Gregory Moro de Macedo Calvitti Universidade Federal do Paraná
  • Giovana Gioppo Nunes Universidade Federal do Paraná
  • Eduardo Lemos de Sá Universidade Federal do Paraná
DOI: https://doi.org/10.17765/1518-1243.2019v21n1p27-36
Keywords: DFT, Tiocyanate, Nicotinamide, Manganese (ІІII), Iron (IIІІ).

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(IIІІ) (A) and iron(IIІІ) (B). Compounds were characterized by spectroscopic techniques (IV 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 auto-consistent 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.

Author Biographies

Lucas Gian Fachini, Universidade Federal do Paraná
Departamento de Química, UFPR.
Gabriel Barros Baptistella, Universidade Federal do Paraná
Departamento de Química, UFPR.
Francielli Sousa Santana, Universidade Federal do Paraná
Departamento de Química, UFPR.
Gregory Moro de Macedo Calvitti, Universidade Federal do Paraná
Departamento de Química, UFPR.
Giovana Gioppo Nunes, Universidade Federal do Paraná
Departamento de Química, UFPR.
Eduardo Lemos de Sá, Universidade Federal do Paraná
Departamento de Química, UFPR.

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Published
2019-06-24
Issue
Vol 21 No 1 (2019): Temática: Bioquímica, Farmácia e Química
Section
Artigos Originais
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