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Updated: Jun 26, 2025
08:51
Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
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Structure and Spectroscopic Insights for CH3PCO Isomers: A High-Level Quantum Chemical Study.
Miguel Sanz-Novo1, Pilar Redondo2, Clara Isabel Sánchez2
1Centro de Astrobiología (CAB), INTA-CSIC, Carretera de Ajalvir km 4, Torrejón de Ardoz, 28850 Madrid, Spain.
The Journal of Physical Chemistry. A
|May 9, 2024
Summary
This study predicts the structures and properties of phosphorus-bearing isomers relevant to prebiotic chemistry. CH3PCO is the most stable isomer, with spectroscopic data provided to aid laboratory searches for these astrochemical species.
Area of Science:
- Astrochemistry
- Prebiotic Chemistry
- Quantum Chemistry
Background:
- Phosphorus-bearing species are crucial in astrochemical research and prebiotic chemistry.
- Understanding the properties of these molecules is key to identifying them in interstellar environments.
Purpose of the Study:
- To predict the structure and spectroscopic properties of isomers containing a methyl group and P, C, and O atoms.
- To identify the most stable isomer and assess its potential for detection.
Main Methods:
- High-level quantum chemistry calculations.
- B2PLYPD3 functional and CCSD(T)-F12b method were employed.
- Computation of relative energies, dissociation energies, and spectroscopic parameters.
Main Results:
- CH3PCO identified as the most stable isomer among the studied [CH3, P, C, O] species.
- All isomers were found to be stable against fragmentation.
- Spectroscopic constants and transition frequencies for CH3PCO were computed.
Conclusions:
- The study provides crucial data for the laboratory search for phosphorus-containing molecules in space.
- The methyl internal rotation in CH3PCO may pose challenges for spectral analysis but is quantified.
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