Spectroscopic Characterization and DFT Calculations on 1H-benzimidazole-2-carboxylic acid monohydrate Molecule

Authors : Emine BABUR ŞAŞ, Songül ÇİFÇİ, Mustafa KURT

Pages : 879-891

Doi:10.16984/saufenbilder.1100391

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Publication Date : 2022-10-20

Article Type : Research Paper

Abstract :After first determining the optimized geometry of the 1H-benzimidazole-2-carboxylic acid monohydrate insert ignore into journalissuearticles values(1HBCM); molecule using the B3LYP/6-311+ + G insert ignore into journalissuearticles values(d, p); basis set, we investigated the spectroscopic properties, electronic properties and optical band gap of the molecule. We presented the fitted values of the vibrational frequencies of the molecule both as a table and as a spectrum and compared them with the experimental data. While the band gap energy insert ignore into journalissuearticles values(E); values of the molecule were calculated using HOMO and LUMO energies, the optical band gap insert ignore into journalissuearticles values(Eg); values of the molecule were obtained from the Tauc equation. We have given the Eg values of the molecule calculated for direct and indirect transmission by comparing them with the experimental data. In the article, we have also calculated and presented the data of the 1HBCM molecule such as MEP, Mulliken, and DOS.
Keywords : FT Raman, FTIR, optical band gap DFT, MEP