2.2 Running quantum mechanical calculations:
The most stable conformations of all the modifications were taken for quantum calculations. Full geometry optimization and frequency calculations were done on these structures using density functional theory (DFT) method using the B3LYP/6-31G(d,p) basis set45 in the gas phase. Again, the DFT single point calculations were carried out using B3LYP/6-311G(d,p) basis set46,47 for the most stable conformations of all the modifications by adding water as a solvent using polarizable continuum solvation model of Gaussian. For the optimization and frequency calculations Gaussian0348 was used and for single point calculation with solvent models, Gaussian0949was used. Gausssum50 was used for the generation of DOS spectrum, IR spectrum plots.