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Article Dans Une Revue Journal of Physical Chemistry A Année : 2024

On the Spectroscopy of Phosphaalkynes: Millimeter- and Submillimeter-Wave Study of C2H5CP

Résumé

Ethyl phosphaethyne, C2H5CP, has been characterized spectroscopically in the gas phase for the first time, employing millimeter- and submillimeter-wave spectroscopy in the frequency regime from 75 to 760 GHz. Spectroscopic detection and analysis was guided by high-level quantum-chemical calculations of molecular structures and force fields performed at the coupled-cluster singles and doubles level extended by a perturbative correction for the contribution from triple excitations, CCSD(T), in combination with large basis sets. Besides the parent isotopologue, the three singly substituted 13C species were observed in natural abundance up to frequencies as high as 500 GHz. Despite the comparably low astronomical abundance of phosphorus, phosphaalkynes, R-CP, such as C2H5CP are promising candidates for future radio astronomical detection.

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mardi 10 décembre 2024
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hal-04614343 , version 1 (04-07-2024)

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Luis Bonah, Stephan Schlemmer, Jean‐claude Guillemin, Michael E. Harding, Sven Thorwirth. On the Spectroscopy of Phosphaalkynes: Millimeter- and Submillimeter-Wave Study of C2H5CP. Journal of Physical Chemistry A, 2024, 128 (24), pp.4859-4866. ⟨10.1021/acs.jpca.4c02566⟩. ⟨hal-04614343⟩
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