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dc.contributor.authorAnni, Diane
dc.contributor.authorAmika Mbema, Jean Claude
dc.contributor.authorMalloum, Alhadji
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-09-27T11:31:48Z
dc.date.available2024-09-27T11:31:48Z
dc.date.issued2024-01-12
dc.description.abstractContext Micro-hydration of the aminobenzoic acid is essential to understand its interaction with surrounding water molecules. Understanding the micro-hydration of the aminobenzoic acid is also essential to study its remediation from wastewater. Therefore, we explored the potential energy surfaces (PESs) of the para-aminobenzoic acid-water clusters, ABW<sub>n</sub>, n = 1 − 10, to study the microsolvation of the aminobenzoic acid in water. In addition, we performed a quantum theory of atoms in molecules (QTAIM) analysis to identify the nature of non-covalent bondings in the aminobenzoic acidwater clusters. Furthermore, temperature effects on the stability of the located isomers have been examined. The located structures have been used to calculate the hydration free energy and the hydration enthalpy of the aminobenzoic acid using the cluster continuum solvation model. The hydration free energy and the hydration enthalpy of the aminobenzoic acid at room temperature are evaluated to be −7.0 kcal/mol and −18.1 kcal/mol, respectively. The hydration enthalpy is in perfect agreement with a previous experimental estimate. Besides, temperature effects on the calculated hydration enthalpy and free energy are reported. Finally, we calculated the gas phase binding energies of the most stable structures of the ABW<sub>n</sub> clusters using twelve functionals of density functional theory (DFT), including empirical dispersion. The DFT functionals are benchmarked against the DLPNO-CCSD(T)/CBS. We have found that the three most suitable DFT functionals are classified in the following order: PW6B95D3 > MN15 > ωB97XD. Therefore, the PW6B95D3 functional is recommended for further study of the aminobenzoic acid-water clusters and similar systems. Methods The exploration started with classical molecular dynamics simulations followed by complete optimization at the PW6B95D3/def2-TZVP level of theory. Optimizations are performed using Gaussian 16 suite of codes. QTAIM analysis is performed using the AIMAll program.en_US
dc.identifier.citationAnni, Amika Mbema, Malloum, Conradie. Hydration of p- aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters. Journal of Molecular Modeling. 2024;30(2)en_US
dc.identifier.cristinIDFRIDAID 2245492
dc.identifier.doi10.1007/s00894-023-05810-2
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttps://hdl.handle.net/10037/34913
dc.language.isoengen_US
dc.publisherSpringer Natureen_US
dc.relation.journalJournal of Molecular Modeling
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2024 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleHydration of p- aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clustersen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Med mindre det står noe annet, er denne innførselens lisens beskrevet som Attribution 4.0 International (CC BY 4.0)