Related Experiment Video
Updated: Oct 7, 2025
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
8.3K
QTAIM analysis dataset for non-covalent interactions in furan clusters.
Alhadji Malloum1,2, Jeanet Conradie1,3
1Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein 9300, South Africa.
Data in Brief
|January 10, 2022
Summary
Understanding furan clusters is key to furan solvent properties. This study provides essential data on non-covalent interactions within furan clusters, aiding future research.
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Molecular Modeling
Background:
- Furan clusters are crucial for understanding furan solvent dynamics and thermodynamics.
- Non-covalent interactions govern the structure and properties of these clusters.
Purpose of the Study:
- To provide data for understanding non-covalent interactions in furan clusters.
- To enable further theoretical investigations of furan solvent properties.
Main Methods:
- Furan cluster structures generated using classical molecular dynamics (ABCluster code).
- Structures optimized at the MP2/aug-cc-pVDZ level of theory.
- Quantum Theory of Atoms in Molecules (QTAIM) analysis performed using AIMAll.
Main Results:
- Optimized Cartesian coordinates for furan cluster structures are reported.
- QTAIM analysis identified critical points and bond paths.
- Data facilitates classification of non-covalent interactions in furan clusters.
Conclusions:
- The provided data on furan cluster structures and interactions is valuable for future research.
- This work serves as a foundational resource for computational studies on furan solvents.
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