Authors :
G. John James; Senthilkumar Chandran; M. Arivazhagan
Volume/Issue :
Volume 5 - 2020, Issue 11 - November
Google Scholar :
http://bitly.ws/9nMw
Scribd :
https://bit.ly/37gcL1W
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
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
