Vibrational spectra and theoretical calculations of thiocynatobi(pipeidinyl dithiocarbamato)antimony(III)

Umaralikhan L, Raju S, Liyahathalikhan B, Joseph P.S


The FTIR and FT-Raman spectra of thiocyanatobi( piperidinyldithiocarbamate) antimony(III) have been recorded in the region4000-400 cm-1. Utilizing the observed FTIR and FT-Raman data, a whole vibrational assignment and analysis of necessary modes of the compounds were carried out. The optimized molecular geometries, vibrational frequencies were calculated by using Hartree-Fock method with HF/3-21G basis set. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules. Also, several thermodynamic properties, Mullikan’s population analysis, first order hyperpolarizabilitiy, several thermodynamic properties and molecular electrostatic potential were done by the HF method.


Thiocyanatebi(piperidinyldithiocarbamates)antimony(III), FTIR, FT-Raman, HOMO, LUMO.

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Copyright (c) 2016 Umaralikhan L, Jamal Mohamed Jaffar M

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