Orbital Analysis of Natural Bonds, Calculations of the Functional Theory of Density Time-Dependent and Absorption Spectral of a Series of Rhodanine Derivatives
| Autor: | Kouakou Nobel N’guessan, Wacothon Karime Coulibaly, Koffi Alexis Respect Kouassi, Kouadio Valery Bohoussou, Anoubilé Benié, Adenidji Ganiyou, Mamadou Guy-Richard Koné |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
010304 chemical physics
Absorption spectroscopy Chemistry 02 engineering and technology General Chemistry 01 natural sciences lcsh:Chemistry chemistry.chemical_compound Delocalized electron Crystallography Rhodanine lcsh:QD1-999 Intramolecular force 0103 physical sciences 0202 electrical engineering electronic engineering information engineering 020201 artificial intelligence & image processing Density functional theory Molecular orbital Natural bond orbital Electronic density |
| Zdroj: | Mediterranean Journal of Chemistry, Vol 10, Iss 5, Pp 453-464 (2020) |
| ISSN: | 2028-3997 |
| Popis: | In this work, the density functional theory (DFT) method at the B3LYP/6-31 + G (d, p) level has used to determine the optimization of five rhodanine derivatives. The stability of the derivatives (7a-7e) of 5-arylidene rhodanine, the hyperconjugative interactions, the delocalization of the atomic charges was analyzed with the analysis of the Natural Bond Orbital (NBO). The electronic structures were discussed and the relocation of electronic density was determined. Molecular Electrostatic Potential (MEP), local density functional descriptors, border molecular orbitals and absorption spectrum were studied. Through the local Fukui reactivity indices, the carbon of the carbonyl group (C = O) is the preferential site of the nucleophilic attack and the sulfur atom linked to the trigonal carbon (C = S) is the preferential site of electrophile attack. Analysis of the global descriptors revealed that compound 7c is the most reactive with an energy difference between the frontier orbitals of ΔEgap = 3.305 eV. Furthermore, this compound 7c is the less stable, the softest and has the greatest electronic exchange capacity of all studied compounds. The intramolecular electronic transitions which stabilize these compounds are LP → π * for 7a and 7d and σ → σ * for 7b, 7c and 7e. The rhodanine derivatives are more reactive and more soluble in polar solvents. |
| Databáze: | OpenAIRE |
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