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Structural and spectral properties of 3-substitutedphenyl-1,5-diphenylformazans: A quantum chemical study

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Abstract

The structural and optical properties of 3-substitutedphenyl-1,5-diphenylformazans are studied by quantum chemical methods. The density functional theory (DFT) is employed to optimize the ground state geometries of formazans substituted with different electron donating and withdrawing groups in both gas and solvent phases. The absorption spectra of formazan derivatives are calculated using time dependent density functional theory (TD-DFT). The polarizable continuum model (PCM) calculations of 3-substitutedphenyl-1,5-diphenylformazans are performed for bulk solvent effects. The geometrical parameters, vibrational frequencies, and relative stabilities of isomers of 3-substitutedphenyl-1,5-diphenylformazans are studied. The results obtained by TD-DFT calculations reveal that the substitution of electron withdrawing and donating substituents affects the absorption spectra of 3-substitutedphenyl-1,5-diphenylformazans. The calculated maximum absorption wavelengths (λmax) are highly consistent with the experimental values as found from UV-vis spectra.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Gazi Education, Gazi University, Ankara, Turkey

    H. Tezcan

  2. Department of Chemistry, Faculty of Science, Hacettepe University, Ankara, Turkey

    N. Tokay

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  1. H. Tezcan
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  2. N. Tokay
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Correspondence to H. Tezcan.

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Original Russian Text © 2017 H. Tezcan, N. Tokay.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 58, No. 2, pp. 269–277, February–March, 2017.

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Tezcan, H., Tokay, N. Structural and spectral properties of 3-substitutedphenyl-1,5-diphenylformazans: A quantum chemical study. J Struct Chem 58, 252–260 (2017). https://doi.org/10.1134/S0022476617020056

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  • DOI: https://doi.org/10.1134/S0022476617020056

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