Spectroscopic Investigations, Computational Studies and Molecular Properties of Naphthalene Derivatives

Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) 1-nitroso-2-naphthol (nnol) using both Ab initio HF DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties vibrational spectra of nsa, nnol npa were calculated analyzed. Geometrical optimizations the done by Density Functional Theory (DFT) B3LYP function Hartree-Fock (HF) level set. optimized geometry computed are compared experimental results which show significant agreement. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic otential electrophilicity) for title used to predict their relative stability reactivity.