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DFT characterization of 1-acetylpiperazinyl-dithiocarbamate ligand and its transition metal complexes

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Abstract

Employing DFT and handling the solvent effects with the PCM model, the 1-acetylpiperazinyldithiocarbamate acpdtc ligand and its M(acpdtc)2 complexes, where M is Mn(II), Fe(II), Co(II), Ni(II) and Cu(II), are characterized computationally. The obtained results suggest that the piperazine ring adopts chair conformation in all the studied species. In the gas and solution phases, the chair form of the ligand is dominant. For the Mn, Fe and Co complexes the tetrahedral structure is more stable than the square form in the gas and solution phases. However, the Ni and Cu complexes adopt the square form, in which the complex has the inversion center. The calculated vibrational frequencies are in agreement with the experimental ones, confirming the suitability of the optimized geometries of the compounds. Atomic charges, electron distribution of the frontier orbitals, and stabilizing electron transfers are determined by the NBO analysis.

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Authors and Affiliations

  1. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran

    S. A. Beyramabadi, A. Morsali & S. H. Vahidi

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  1. S. A. Beyramabadi
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  2. A. Morsali
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  3. S. H. Vahidi
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Correspondence to S. A. Beyramabadi.

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Original Russian Text Copyright © 2012 by S. A. Beyramabadi, A. Morsali, S. H. Vahidi

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The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 4, pp. 678–686, July–August, 2012.

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Beyramabadi, S.A., Morsali, A. & Vahidi, S.H. DFT characterization of 1-acetylpiperazinyl-dithiocarbamate ligand and its transition metal complexes. J Struct Chem 53, 665–675 (2012). https://doi.org/10.1134/S0022476612040087

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