DFT and TD-DFT study of push-pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) properties.

Hicham Mahdjoub-Araibi, Mourad Zouaoui-Rabah, Madani Hedidi, Abdelkader M Elhorri, Assia Laib, Mohammed Zenati

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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Hicham Mahdjoub-AraibiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria.

Mourad Zouaoui-RabahLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria.

Madani HedidiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria.

Abdelkader M ElhorriLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria. a.elhorri@univ-chlef.dz.

Assia LaibLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria.

Mohammed ZenatiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, HassibaBenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares Chlef, Algeria.

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6 · The paper itself

Abstract

contextThis work presents a theoretical investigation of nine push-pull molecules featuring conjugated bridges composed of three distinct organometallic rings: Titanol, Chromol, Ferrol, Nickelol, and Zinkol. These bridges are connected at their ends to acceptor (NO₂) and donor (N(CH₃)₂) groups positioned on the α-sites of the aforementioned rings. In systems incorporating cyclic groups, it was found that placing Titanol and Nickelol rings between two Zinkol units enhances the nonlinear optical (NLO) response. A similar enhancement is observed when Chromol and Ferrol rings are positioned at the termini of the Zinkol units. Frontier orbital analysis reveals that the Zinkol rings exhibit electron-accepting characteristics, whereas the other rings act as electron donors. The two molecular systems conform to the architectures D-A-D-A-A (Titanol-Nichelol-Zinkol) and D-D-A-A-A (Chromol-Ferrol-Zinkol), respectively. Computed static β_tot values range from 142.71 to 512.07 × 10

methodAll calculations were performed using Gaussian 16 program. The methods used are DFT and TD-DFT.Several functionals were treated: CAM-B3LYP, LC-ωPBE, LC-BLYP, M11, ωB97X, M08HX, M062X, MN12SX, MN15, M06HF.Several basis-sets was studied:6-31G(d,p), 6-31 + + G(d,p), cc-pVDZ, AUG-cc-pVDZ, 6-311G(d,p), 6-311 + + G(d,p), cc-pVTZ, AUG-cc-pVTZ and LanL2DZ. Implicit Solvation Model used are CPCM and SMD. Finally, NBO method is used also.

Indexed as

DFTHyperpolarizabilityICTNLOOrganometallicPush–pullTD–DFT

Identifiers

PMID40782179

DOI10.1007/s00894-025-06445-1

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