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Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study.

Juda Baikété1, Alhadji Malloum1,2, Jeanet Conradie2

  • 1Department of Physics, Faculty of Science, University of Maroua, Maroua, Cameroon.

Journal of Computational Chemistry
|April 20, 2026
PubMed
Summary
This summary is machine-generated.

This study models acetone clusters using quantum chemistry to understand liquid acetone properties. It reveals that liquid acetone

Keywords:
IRQCE theoryQTAIM analysisacetone clustersheat capacity

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Dynamics

Background:

  • Understanding macroscopic solvent properties from microscopic interactions is challenging.
  • Polar aprotic solvents like acetone require detailed molecular-level analysis.

Purpose of the Study:

  • To bridge the gap between cluster-scale interactions and macroscopic liquid acetone properties.
  • To develop a validated computational framework for predicting liquid-phase properties from ab initio cluster data.

Main Methods:

  • Utilized the ABCluster algorithm for potential energy surface exploration.
  • Performed high-level density functional theory (DFT) calculations (MN12SX-D3/def2-TZVP).
  • Applied Quantum Theory of Atoms in Molecules (QTAIM) and Quantum Cluster Equilibrium (QCE) theory.

Main Results:

  • Identified a cooperative network of dipole-dipole O⋯C and O⋯O interactions, with supporting weak contacts.
  • QCE theory predicted a temperature-dependent cluster distribution, favoring monomers at higher temperatures.
  • The model accurately reproduced experimental thermodynamic properties (heat capacity) and infrared spectra.

Conclusions:

  • Macroscopic properties of liquid acetone arise from a dynamic equilibrium of small, weakly-bound clusters.
  • The integrated DFT-QTAIM-QCE approach provides a validated computational framework for liquid properties.
  • This work offers the first complete QCE characterization of pure liquid acetone.