Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Natural bond orbital analysis, salvation, and substituent effects of electron-releasing (–CH 3 , –OH) and electron-withdrawing (–Cl, –NO 2 , –CF 3 ) groups at para positions on the molecular structure of synthesized 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its derivatives in selected solvents (acetone, toluene, and ethanol) and in the gas phase by employing the polarizable continuum method model are studied using the M06-2x method and 6-311++G(d,p) basis set. The relative stability of the studied compounds is influenced by the possibility of intramolecular interactions between substituents and the electron donor–acceptor centers of the thiazole ring. Furthermore, atomic charges, electron density, chemical…