A quantum chemical analysis of an organic compound: 3,5-bis (4-hydroxy phenyl)-2,4,6-trimethyl cyclohexanone

In the present study, various properties of 3,5-(4-hydroxyphenyl)-2,4,6-trimethyl cyclohexanone molecule was obtained by computational analysis of organic molecule under investigation by employing theoretical DFT and HF using 6-311G and 6-311 ++ G base sets. According to the estimated HOMO and LUMO energies, it is confirmed that there is charge transfer in the selected molecule, and the energy gap characterizes the reactivity chemical and chemical hardness of the molecule. MEP and first order hyperpolarizability were reported and analyzed. From the calculated first order hyperpolarizability values and the related parameters it is observed that the title molecule has pronounced NLO property.