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, YELİZ

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

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, cilt.43, sa.3, ss.271-277, 2021 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 43 Sayı: 3
Basım Tarihi: 2021
Dergi Adı: JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Analytical Abstracts, Chemical Abstracts Core
Sayfa Sayıları: ss.271-277
Bursa Uludağ Üniversitesi Adresli: Evet

Özet

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.