13. Molecular Dynamics of Cathine: A DFT Study
P. Muthuselvan, P. Rajesh Ananthaselvan, I. Antony Danish*, D. Jim Livingston, and J. Winfred Jebaraj
Quantum chemical calculations were carried out to study the molecular structure and vibrational frequencies of cathine. To predict the optimized molecular structure, bond length, bond angle and tetrahedral angels, Mullikan atomic charges, HOMO, LUMO energy levels, energy gap, dipolemoment, total energy and some other physical parameters, IR and Raman vibrational frequencies, DFT calculations were carried out using 6-31G and 6-311G(d,p) basis sets with B3LYP.
Keywords: Vibrational spectra, Cathine, vibrational band assignment, molecular mechanics, HOMO, LUMO, energy gap, Mullikan charges.
*Corresponding author E-mail: email@example.com
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