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


ULAŞ Y.

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, vol.43, no.3, pp.271-277, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 3
  • Publication Date: 2021
  • Title of Journal : JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
  • Page Numbers: pp.271-277

Abstract

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.