publication . Other literature type . Article . 2019

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

Isha Singh; El-Emam, Ali A.; Shilendra K. Pathak; Srivastava, Ruchi; Shukla, Vikas K.; Prasad, Onkar; Sinha, Leena;
  • Published: 17 Jun 2019
  • Publisher: Informa UK Limited
Abstract
Detailed structural, electronic and spectroscopic study of 4-methylthiadiazole-5-carboxylic acid, one of the simplest 1,2,3-thiadiazole derivatives has been performed using density functional theory at four different functionals (B3LYP, X3LYP, CAM-B3LYP and M06-2X). The two possible conformers and their dimeric forms have been investigated for the stability and hence for the calculation of molecular properties of the title compound. Vibrational analysis has been performed with the help of experimental FT-IR and FT-Raman spectra. NBO analysis has been performed to estimate the N–H—O=C hydrogen bond strength and to evaluate the intra and inter molecular charge tra...
Subjects
arXiv: Physics::Chemical Physics
free text keywords: Biophysics, Biochemistry, 29999 Physical Sciences not elsewhere classified, Biotechnology, 39999 Chemical Sciences not elsewhere classified, 69999 Biological Sciences not elsewhere classified, 80699 Information Systems not elsewhere classified, Modelling and Simulation, General Materials Science, General Chemistry, General Chemical Engineering, Condensed Matter Physics, Information Systems, Hydrogen bond, Chemistry, Solvent effects, Electronic structure, Carboxylic acid, chemistry.chemical_classification, Computational chemistry
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publication . Other literature type . Article . 2019

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

Isha Singh; El-Emam, Ali A.; Shilendra K. Pathak; Srivastava, Ruchi; Shukla, Vikas K.; Prasad, Onkar; Sinha, Leena;