DFT simulation of UV-visible spectra and NLO characteristics of 2, 5- and 2, 6-dihydroxytoluenes.

UV-Visible signals were simulated for 2, 5-dihydroxytoluene (5DHT) and 2, 6-dihydroxytoluene (6DHT), Frontier molecular orbital (FMO) technique was employed to understand the origin of Ultraviolet-Visible spectra and chemical reactivity of the samples. Non-linear optical parameters like dipole moment and hyperpolarizability were calculated. DFT/B3LYP/6-311++G(d,p) level of speculationwas used for computations of 5DHT and 6DHT. [ABSTRACT FROM AUTHOR]