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Molecular modelling and spectral investigation of some triphenyltetrazolium chloride derivatives

Dorina Creanga and Claudia Nadejde

Faculty of Physics, Alexandru Ioan Cuza University, 11 Bd. Carol I, 700506, Iasi, Romania



Abstract: The molecular parameters of 2,3,5-triphenyl-2H-tetrazolium chloride (TTC) and some compounds based on triphenylformazans (TPFs) — resulting from the enzymatic transformation of TTC, were subjected to comparative investigation on the basis of semi-empirical quantum-chemical simulations, revealing some changes in dipole moment and polarisability in the TPFs in comparison with TTC. Chemical shift due to substituents was discussed using electronic absorption bands in the UV-VIS range recorded for diluted solutions in various solvents as well as the absorption spectra recorded in the infrared range for KBr dispersions. The correlation of the spectral shift of the electronic absorption bands with a specific function on the solvent refractive index, as recommended by theoretical studies focused on solute-solvent interactions, revealed the major role played by dispersive and induction forces. For several solvents, a different behaviour could be assigned to specific interactions overlapping with universal solute-solvent interactions.

Keywords: quantum-chemical approach – substituent influence – solvatochromic effect

Full paper is available at

DOI: 10.2478/s11696-013-0429-2


Chemical Papers 68 (2) 260–271 (2014)

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