Investigation of The Relationship Between The Substituent and Nonlinear Optical Properties in 2- (Phenyl ((4-Vinylphenyl)Amino) Methyl)Phenol Derivative Compounds by DFT Method

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 (<α>), the anisotropy of the polarizability (<Δα>), groundstate dipole moment (μ) and the first-order hyperpolarizability (β) 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, EHOMO (the highest occupied molecular orbital energy), ELUMO(the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔE), molecular surface and FMOs analysis were studied.

Yeliz Ulaş