NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2025-03-06 DOI:10.1016/j.cdc.2025.101186

Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene

引用次数: 0

Abstract

In this study, we investigated structural, optical, nonlinear optical and spectroscopic properties of iron ion coordinated with three bidentate ligands based on dodecyl benzene sulfonate (DBS) using DFT and TD-DFT methods. Coordination properties between iron ion and the three bidentate ligands were studied using NBO analysis. The interactions involved in the complexation were identified according to second order perturbation analysis of the NBO Fock matrix. UV–vis absorption spectra were simulated and investigated in term of NTO analyzes. It was found that the intense absorptions occur between phenyl and metal orbitals. The results show the complex exhibits efficient hyper-Rayleigh scattering hyperpolarizability. This investigation showed the potential of this complex based on DBS as nonlinear optical candidate.

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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