JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, vol.43, no.3, pp.271-277, 2021 (Journal Indexed in SCI)
Article / Article
Title of Journal :
JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
In this study, NLO properties and substituent relationship of the recently synthesized three alkylaminophenol compounds, which have electron-donating and electron-withdrawing groups were investigated. The polarizability (), the anisotropy of the polarizability (), groundstate dipole moment (mu) and the first-order hyperpolarizability (beta) were studied. HF method and DFT/B3LYP, WB97XD methods with 6-311++ G(d,p) set were used for calculations. p-Nitroaniline was selected as a reference compound. Also, E-HOMO (the highest occupied molecular orbital energy), ELUMO(the lowest unoccupied molecular orbital energy), HOMO- LUMO energy gap (Delta E), molecular surface and FMOs analysis were studied.