{"title":"十二烷基苯磺酸双齿配体衍生同感铁配合物的NBO、NLO和TD-DFT研究","authors":"Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene","doi":"10.1016/j.cdc.2025.101186","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101186"},"PeriodicalIF":2.7000,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand\",\"authors\":\"Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene\",\"doi\":\"10.1016/j.cdc.2025.101186\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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.</div></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"57 \",\"pages\":\"Article 101186\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2025-03-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405830025000084\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405830025000084","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand
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.
期刊介绍：
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.
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