RT info:eu-repo/semantics/article
T1 Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
A1 Barrientos Benito, María Carmen
A1 Sanz Novo, Miguel
A1 Sánchez, Clara Isabel
A1 Largo Cabrerizo, Antonio
A1 Redondo Cristóbal, María del Pilar
K1 isomers
K1 molecules
K1 chemical calculations
K1 quantum science and technology
K1 C2H3PO isomers
K1 phosphorus-bearing molecules
K1 quantum chemical calculations
K1 quantum science and technology
K1 2210.23 Teoría Cuántica
K1 2307 Química Física
AB Phosphorus is a crucial biogenic element, yet its astrochemical role remains poorly understood due to its low cosmic abundance and the limited number of detected P-containing molecules in the interstellar medium. Given its significance for prebiotic chemistry, PCO-bearing molecules, such as the phosphorus analogs of isocyanates, are promising candidates for laboratory and interstellar studies. Herein, we present a comprehensive theoretical study on the isomeric landscape of the C 2 H 3 PO system, identifying and characterizing 24 low-lying isomers through high-level quantum chemical calculations. The study employs double-hybrid DFT and coupled-cluster methods to refine energy values and structural parameters, while topological analysis of electronic density characterizes chemical bonding. Vinylphosphinidene oxide (CH 2 CHPO) emerges as the most stable isomer, followed by methylphosphaketene (CH 3 PCO), with oxygen-bound structures playing a crucial role in stability. Comparisons with the C 2 H 3 NO system reveal structural parallels, reinforcing the importance of oxygen-bound species. Cyclic structures were also explored, with three- and four-membered P- and O-heterocycles identified, although they are generally less stable than open-chain isomers. These results provide insights into the chemical behavior and stability of C 2 H 3 PO isomers, which could help future spectroscopic studies and detection efforts in the interstellar medium.
SN 0033-4545
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/80097
UL https://uvadoc.uva.es/handle/10324/80097
LA spa
NO Pure and Applied Chemistry, 2025, 97 (9)
NO Producción Científica
DS UVaDOC
RD 03-feb-2026