Binding energies and isomer distribution of neutral acetonitrile clusters

Malloum, Alhadji; Fifen, Jean Jules; Conradie, Jeanet

doi:10.1002/qua.26222

Cited by 33 publications

(7 citation statements)

References 74 publications

(189 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structures of Mn 3+ (H 2 O) 18 and Mn 3+ (NH 3 ) 18 have been optimized at the MN15/aug-cc-pVDZ and the ωB97XD/aug-cc-pVDZ levels of theory. The functionals MN15 and ωB97XD have been successfully used in our previous works to compute the binding energies of molecular clusters. , These functionals have shown a good performance as compared to high level ab initio methods. Implicit solvation has been performed using the self-consistent reaction field (SCRF) with SMD (solvation model based on solute electron density).…”

Section: Computational Detailsmentioning

confidence: 99%

Solvation of Manganese(III) Ion in Water and in Ammonia

Malloum

Conradie

2023

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

In this work, we have studied the solvation of manganese(III) ion in water and in ammonia using three levels of theory: MP2, MN15, and ωB97XD associated with the aug-cc-pVDZ basis set. The studied systems are constituted of Mn3+(H2O)6 and Mn3+(NH3)6 in gas and solvent phases as well as Mn3+(H2O)18 and Mn3+(NH3)18 in the gas phase. Four aspects of the solvation of manganese(III) ion have been examined for the aforementioned systems at the three levels of theory. First, we started by locating the Jahn–Teller elongated and compressed configuration in Mn3+(H2O)6 and Mn3+(NH3)6. Second, we calculated the spin state energies and the spin state free energies for temperatures ranging from 50 to 400 K to look at possible spin crossover in the studied systems. Third, we carried out a quantum theory of atoms in molecules (QTAIM) analysis, and we determined the ionic radii of manganese(III) ion in water and in ammonia. Fourth, we calculated the solvation free energies and the solvation enthalpies of manganese(III) ion in water and in ammonia using the cluster continuum solvation model. For these four aspects of the solvation of manganese(III) ion, most of the reported properties are provided in this work for the first time. We particularly found that the calculated solvation enthalpy of the manganese(III) ion in water is in good agreement with an experimental estimate.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

Solvation of Manganese(III) Ion in Water and in Ammonia

Malloum

Conradie

2023

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

show abstract

“…Therefore, counterpoise corrections should be considered to reduce the basis set superposition error for a more accurate description. The functional PW6B95D3 is the most suitable for studying molecular clusters [ 36 – 39 ]. Consequently, based on this work and our past investigations, the PW6B95D3 functional is recommended for studying molecular clusters.…”

Section: Resultsmentioning

confidence: 99%

“…This dispersive nature justifies the choice of a functional including the third order Grimme’s dispersion corrections [ 35 ] (the PW6B95D3 functional). In addition, the PW6B95D3 functional is the most accurate for studying clusters with non-covalent interactions in our previous works [ 36 – 39 ]. Two different basis sets have been tested to optimize the configurations: cc-pVDZ and def2-TZVP.…”

Section: Methodsmentioning

confidence: 99%

Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

Anni,

Amika Mbema,

Malloum

et al. 2024

J Mol Model

Self Cite

View full text Add to dashboard Cite

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, ABW$$_n$$ n , $$n=1-10$$ 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 acid-water 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$$_n$$ n 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 > $$\omega $$ ω B97XD. 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.

show abstract

“…ABCluster uses a classical potential energy based on electrostatic and Lennard-Jones interactions. It is worth noting that the ABCluster has been used successfully in our previous works to generate initial structures on the PESs of molecular clusters [4 , 5] . The structures generated using ABCluster have been fully optimized at the MN15/aug-cc-pVDZ level of theory.…”

Section: Experimental Design Materials and Methodsmentioning

confidence: 99%

Free energy and enthalpy data of neutral and protonated clusters in the solvent phase

Malloum

Conradie

2021

Data in Brief

Self Cite

View full text Add to dashboard Cite

Structures of neutral and protonated acetonitrile in the solvent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solvation of ions or molecules in acetonitrile. In this work, we provide data related to the calculation of the solvation free energy and enthalpy of the proton in acetonitrile. We have thoroughly explored the potential energy surfaces (PESs) of neutral and protonated acetonitrile clusters from dimer to heptamer in the solvent phase at both MN15/6–31++ G (d,p) and MP2/aug-cc-pVDZ levels of theory. We report the structures and relative stability of neutral and protonated acetonitrile clusters in the solvent phase at the MN15/6–31++ G (d,p) level of theory. In addition, enthalpies and free energies of neutral and protonated acetonitrile are also reported at the MP2/aug-cc-pVDZ and MP2/CBS levels of theory. Furthermore, Cartesian coordinates of the clusters in the solvent phase as optimized at the MP2/aug-cc-pVDZ level of theory are provided as supplementary file. The data provided in this work will be useful for further investigations that would involve neutral and protonated acetonitrile clusters. The free energies and enthalpies of the investigated clusters in the solvent phase have been used to compute the solvation free energy and enthalpy of the proton in acetonitrile. For more insights on the solvation free energy and enthalpy of the proton in acetonitrile, see the related main research paper [1] .

show abstract

Binding energies and isomer distribution of neutral acetonitrile clusters

Cited by 33 publications

References 74 publications

Solvation of Manganese(III) Ion in Water and in Ammonia

Solvation of Manganese(III) Ion in Water and in Ammonia

Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

Free energy and enthalpy data of neutral and protonated clusters in the solvent phase

Contact Info

Product

Resources

About