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Updated: Jul 23, 2025
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water
Vivekanand V Gobre1, Soniya S Rao2, Shridhar P Gejji3
1School of Chemical Sciences, Goa University, Taleigao 403206, India.
The Journal of Physical Chemistry. A
|July 18, 2023
Summary
Cyclopropenone readily forms stable polymers through hydrogen bonding in space. However, its interactions with water are limited, forming smaller clusters.
Area of Science:
- Astrochemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Cyclopropenone (CPN) is an exotic quasi-aromatic cyclic carbene found in the interstellar medium (ISM).
- Astronomical observations suggest CPN can polymerize and interact with ubiquitous interstellar water.
Purpose of the Study:
- To investigate the polymerization and water interaction tendencies of cyclopropenone using computational methods.
- To understand the role of hydrogen bonding in cluster formation and molecular properties.
Main Methods:
- Density functional theory (DFT) investigations were employed.
- Analysis included structure, energetics, vibrational spectroscopy, molecular electrostatic potential (MESP), and atomic charges.
- Conformers were tracked up to n=14 for (CPN)n clusters.
Main Results:
- Stable polymeric conformations of cyclopropenone ((CPN)n) were identified up to n=14, driven by cooperative hydrogen bonding.
- Stable water-cyclopropenone agglomerations were limited to small clusters (e.g., two CPN and two water molecules).
- Frequency shifts and charge redistribution indicated varied hydrogen bonding patterns (linear, nonlinear, bifurcated) and softening of vibrations.
Conclusions:
- Cyclopropenone exhibits strong self-cooperative clustering via hydrogen bonding, leading to stable polymers.
- The tendency for hetero-interactions with water is significantly diminished compared to self-interactions.
- Computational analysis provides molecular descriptors to understand cluster evolution and hydrogen bonding characteristics.
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