Publication Date: 2020/12/01
Abstract: The experimental and computational analysis of the geometrical structure and vibrational wavenumber of N, N-dimethylnicotinamide is determined. The FTIR and FT-Raman analyses were carried out and vibrational frequencies are compared with the quantum chemical computational methods. First-order hyperpolarizability and dipole moment values are calculated. The UV-Vis properties were registered by UV-Vis-NIR analysis. The total energy of N, N-dimethylnicotinamide is -495.5720 Hartrees. Different thermodynamic properties are calculated and the results are compared with HF and B3LYP methods. The auto docking is also carried out for N, Ndimethylnicotinamide molecule
Keywords: Molecular Structure; Vibrational Analysis; Optical Properties; Molecular Docking
DOI: No DOI Available
PDF: https://ijirst.demo4.arinfotech.co/assets/upload/files/IJISRT20NOV356.pdf
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