Hydration of p- aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters
Permanent lenke
https://hdl.handle.net/10037/34913Dato
2024-01-12Type
Journal articleTidsskriftartikkel
Peer reviewed
Sammendrag
Context 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,
ABWn, 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 ABWn 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.
Forlag
Springer NatureSitering
Anni, 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)Metadata
Vis full innførselSamlinger
Copyright 2024 The Author(s)