Geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles by means of theoretical method.

The geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles have been computed theoretically using the Gaussian 09W package of program using B3LYP/6-31G level of theory. The calculated geometrical parameters of 2-arylamino-4-(3-coumarinyl)thiazoles are comparable with the values reported for compounds of similar structure. Optimization reveals that the geometrical parameters are based on the size of the atom, bonding nature and charge transfer. The calculated MOs are supportive to establish the collective electronic properties of the optimized compounds. However, energy gap is an indicator of chemical reactivity, kinetic stability and polarizability. [ABSTRACT FROM AUTHOR]