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Vibrational spectroscopy and density functional theory study of 3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyl-2H-tetrazolium bromide.

Research paper by Ran R Li, Zhu Z Mao, Lei L Chen, Haiming H Lv, Jianbo J Cheng, Bing B Zhao

Indexed on: 19 Jul '14Published on: 19 Jul '14Published in: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy



Abstract

In this work, the structural parameters of the title molecule (MTT) have been obtained at the B3LYP/6-311++G(**) level of theory. The two phenyl rings and the two heterocyclic rings are found in four different planes. The tetrazolium ring was connected with other three rings and their distances are also different in decrease order of 1.461 Å (from tetrazolium ring to carbon connected phenyl)>1.445 Å (from tetrazolium ring to nitrogen connected phenyl)>1.425 Å (from tetrazolium ring to thiazolyl ring). Fourier transform infrared (FTIR) and Raman spectra of the compound were obtained experimentally. All FTIR and Raman bands of the compound obtained experimentally were assigned based on the modeling results obtained at the B3LYP/6-311++G(**) level. The calculated vibrational frequencies were in good agreement with the experimental values. In addition, the UV-Vis spectra were obtained experimentally and theoretically. Considering the effect of the PCM modelling error, the calculated absorbance peaks obtained at the B3LYP/6-311++G(**) level were also in good agreement with the experimental values. The HOMO-LUMO gap was predicted to be 1.83 eV at the B3LYP/6-311++G(**) level.