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HCnH- anion chains with n ≤ 8 are nonlinear and their permanent dipole makes them potential candidates for astronomical observation

To be detectable in space via radio astronomy, molecules should have a permanent dipole moment. This is the plausible reason why HCnH chains are underproportionally represented in the interstellar medium in comparison with the isoelectronically equivalent HCnN chain family, which is the most numerou...

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Bibliographic Details
Main Author: Bâldea, Ioan (Author)
Format: Article (Journal)
Language:English
Published: 2022
In: Molecules
Year: 2022, Volume: 27, Issue: 10, Pages: 1-12
ISSN:1420-3049
DOI:10.3390/molecules27103100
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.3390/molecules27103100
Verlag, lizenzpflichtig, Volltext: https://www.mdpi.com/1420-3049/27/10/3100
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Author Notes:Ioan Bâldea
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Summary:To be detectable in space via radio astronomy, molecules should have a permanent dipole moment. This is the plausible reason why HCnH chains are underproportionally represented in the interstellar medium in comparison with the isoelectronically equivalent HCnN chain family, which is the most numerous homologous series astronomically observed so far. In this communication, we present results of quantum chemical calculations for the HCnH family at several levels of theory: density functional theory (DFT/B3LYP), coupled-cluster expansions (ROCCSD(T)), and G4 composite model. Contradicting previous studies, we report here that linear HCnH− anion chains with sizes of astrochemical interest are unstable (i.e., not all calculated frequencies are real). Nonlinear cis and trans HCnH− anion chains turn out to be stable both against molecular vibrations (i.e., all vibrational frequencies are real) and against electron detachment (i.e., positive electroaffinity). The fact that the cis anion conformers possess permanent dipole is the main encouraging message that this study is aiming at conveying to the astrochemical community, as this makes them observable by means of radio astronomy.
Item Description:Published: 12 May 2022
Das "-" ist bei HCnH- hochgestellt, das "n" bei HCnH- ist tiefgestellt
Gesehen am 30.06.2022
Physical Description:Online Resource
ISSN:1420-3049
DOI:10.3390/molecules27103100

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