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Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines

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dc.abstract.enAbstractTheoretical density functional theory (B3LYP/6-31G**) was used to study the intra- and intermolecular interactions of nitrobenzene, aniline, and meta and para nitroaniline in various solvation models. The studied molecules were solvated by one or two water molecules in the presence of continuum solvation (thePCMmodel) or without it. Finally, the studied molecules were surrounded by a cluster of water molecules. For comparison, calculations were also made for separated molecules. Geometries, energies, hydrogen bonding between solutes and solvent molecules, atomic charges, and aromaticity were examined. The analysis was based on the Atoms in Molecules methodology and the Harmonic Oscillator Model of Aromaticity (HOMA) index. As a result, an extensive description of the solvation of nitro and amino groups and the effect of solvation on mutual interactions between these groups in meta and para nitroanilines is provided. It was found that in general, thePCMdescription of the hydration effect on the electronic structure of the studied systems (substituents) is consistent with the approach taking into account all individual interactions (cluster model).
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSzatyłowicz, Halina
dc.contributor.authorZborowski, Krzysztof K.
dc.contributor.authorKrygowski, Tadeusz
dc.date.accessioned2024-01-26T07:52:56Z
dc.date.available2024-01-26T07:52:56Z
dc.date.copyright2020-07-06
dc.date.issued2020
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number5
dc.description.versionFINAL_PUBLISHED
dc.description.volume31
dc.identifier.doi10.1007/S11224-020-01582-0
dc.identifier.issn1040-0400
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/120194
dc.identifier.weblinkhttps://link.springer.com/article/10.1007/s11224-020-01582-0
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofStructural Chemistry
dc.relation.pages1717-1728
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enSubstituent effect . Benzene derivatives . Theoretical calculations . Water environment . Charge of the substituent active region
dc.titleSolvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines
dc.typeJournalArticle
dspace.entity.typePublication