Exploring the nonlinear optical properties of fluorinated aniline derivatives: A computational and experimental study

被引：0

作者：

Ahmed, Adnan ^{[1
,2
]}

Khan, Ilham ^{[2
,3
]}

Aiman, Ume ^{[2
]}

Hina, Aysha ^{[3
]}

Mushtaq, Irfan ^{[4
]}

机构：

[1] Kaunas Univ Technol, Dept Polymer Chem & Technol, LT-51423 Kaunas, Lithuania

[2] Gomal Univ, Inst Chem Sci, Dera Ismail Khan, Khyber Pukhtunk, Pakistan

[3] Govt Girls Degree Coll 1, Dera Ismail Khan, Khyber Pukhtunk, Pakistan

[4] Ghazi Univ, Dept Chem, Dera Ghazi Khan, Punjab, Pakistan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2025年 / 1249卷

关键词：

Fluorinated aniline derivatives; Nonlinear optical (NLO) properties; Density functional theory (DFT); Pd catalyst; Optoelectronic materials; FT-RAMAN; DFT; SPECTRA; NLO; DENSITY; IR; UV; CHEMISTRY; ACCEPTOR; NBO;

D O I：

10.1016/j.comptc.2025.115224; 10.1016/j.comptc.2025.115224

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This research focuses on the synthesis of derivatives such as 4-(4-tert-butylphenyl)-3-fluoroaniline (BFPA), 4(1,1 '-biphenyl-2-fluoroaniline) (FPA), 2-fluoro-4-(naphthalen-1-yl)aniline (FNA), 2-fluoro-4-(furan-2-yl)aniline (FFA), and 4 '-amino-3 '-fluoro-[1,1 '-biphenyl]-4-ol (AFPO). Density Functional Theory (DFT) at the B3LYP/ 6-311 + G (2d,p) level and time-dependent DFT (TD-DFT) were applied to compare experimental spectroscopic data (NMR, FTIR, UV-Vis) with theoretical analysis (FMO, NPA, and NBO). The results showed full agreement between experimental data and DFT conclusions, highlighting how charge delocalization and hyperconjugation contribute to molecular stability. The global reaction characteristics calculated from FMO energy levels revealed that FPPM, with the highest ELUMO-HOMO of 4.91 eV, was the least reactive and most stable. NLO tests confirmed improved properties in the studied compounds, indicating their potential in photoelectric technology.

引用

页数：12

共 63 条

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