Evidence map›Paper›PMID 40748462›Full record

ArticleJournal of molecular modeling2025

Theoretical study of the reactivity of oligo-pyrrole derivatives linked at their ends to the Magnesol, Ferrol, and Zinkol fragments: NBO, DFT, and TD-DFT calculations.

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

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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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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Mohammed ZenatiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, Ouled Fares, Chlef, 02180, Algeria.
Madani HedidiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, Ouled Fares, Chlef, 02180, Algeria.
Abdelkader M ElhorriLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, Ouled Fares, Chlef, 02180, Algeria. a.elhorri@univ-chlef.dz.
Hicham Mahdjoub-AraibiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, Ouled Fares, Chlef, 02180, Algeria.
Assia LaibLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, Ouled Fares, Chlef, 02180, Algeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextThis study compares the electronic and structural properties of oligopyrroles (OPn) grafted with metal rings (Magnesol OPnMg, Ferrol OPnFe, and Zinkol OPnZn) with those of standard oligopyrroles (OPn). In the context of the polymerization of oligomers from n = 1 to n = 15, the parameters of global reactivity and excited states obey exponential equations (ƒ(x) = A + B Exp

methodsAll calculations were performed using the Gaussian 16 program. The selected functionals are: B3LYP, CAM-BLYP, B3LYP-D3, CAM-BLYP-D3, and TD-CAM-BLYP. The basis-sets used are: 6-31 +  + G(d,p) and LanL2DZ. Finally, the natural bond orbital (NBO) method was used in this study.

Indexed as

DFTICTNBOOligopyrroleReactivityTD–DFT

Identifiers

PMID40748462

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