Furthermore, the experimental findings by the theoretical Density functional theory (DFT) computations at the DFT/B3LYP level of theory, utilizing the 6-311++G (d,p) basis set in the gas phase, were used to investigate the distinct phases for Regio isomer 11a & 12a and 11b & 12b compounds was fair and of good quality.  At the B3LYP/6-311G (d,p) level of theory, thermodynamic properties were also calculated. 
THERM