HCnH− Anion Chains with n ≤ 8 Are Nonlinear and Their Permanent Dipole Makes Them Potential Candidates for Astronomical Observation

Molecules

Ioan Bâldea¹ 

[1] Theoretical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany;

关键词: astrochemistry;    astrophysics;    interstellar medium;    carbon chains;    polyynes;    anions;   

DOI  :  10.3390/molecules27103100

来源: DOAJ

【 摘 要 】

To be detectable in space via radio astronomy, molecules should have a permanent dipole moment. This is the plausible reason why HC_nH chains are underproportionally represented in the interstellar medium in comparison with the isoelectronically equivalent HC_nN 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 HC_nH 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 HC_nH⁻ anion chains with sizes of astrochemical interest are unstable (i.e., not all calculated frequencies are real). Nonlinear cis and trans HC_nH⁻ 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.

【 授权许可】

Unknown