Abstract
The ethynol (HCCOH) molecule has recently been shown to be present in simulated astrochemical ices possibly linking it to molecular building blocks for interstellar complex organic molecules like amino acids. The proposed reaction mechanism suggests the simultaneous formation of both ketene and ethynol from mixed carbon monoxide/water ice in simulated interstellar conditions. Rigorous anharmonic spectral data within both the IR and microwave regions are needed for possible detection of ethynol in the interstellar medium. This study provides the first such data for this molecule from high-level quantum chemical computations where experiment is currently lacking. Ethynol has aBeffcomparable to, but distinct from acetonitrile at 9,652.1 MHz and three notable infrared features with two in the hydride stretching-regions and the C–C stretch at 2,212.8 cm−1. The ketene isomer has already been detected in the interstellar medium, and the possible detection of ethynol made possible by this work may lead to a deeper understanding of the proposed ice formation mechanism involving both species and how this relates to the molecular origins of life.
Highlights
Structural isomers of complex organic molecules (COMs) are telling of the chemical and physical traits of interstellar environments and are useful testers of molecular cloud chemical models (Turner et al, 2020)
Energy must be put into the system for this conversion to take place. Regardless, considering these reaction pathways and that ketene and the ketenyl radical have been previously observed in the interstellar medium (ISM), ethynol is likely present in detectable quantities as even tautomers that are less stable than HCCOH compared to their global minima are known to persist in the ISM if their barriers to rearrangement are high enough (Dommen et al, 1987)
Considering that ethynol has already been shown to form in interstellar ice analogs and that the related ketene molecule (Turner et al, 2020) is known to be present in the ISM, the high-level vibrational and rotational data provided here may lead to the detection of ethynol in various astrophysical regions, especially those where ketene and its dehydrogenated radical are known to exist
Summary
Structural isomers of complex organic molecules (COMs) are telling of the chemical and physical traits of interstellar environments and are useful testers of molecular cloud chemical models (Turner et al, 2020). Regardless, considering these reaction pathways and that ketene and the ketenyl radical have been previously observed in the ISM, ethynol is likely present in detectable quantities as even tautomers that are less stable than HCCOH compared to their global minima are known to persist in the ISM if their barriers to rearrangement are high enough (Dommen et al, 1987) Before it can be detected, highly-accurate anharmonic vibrational frequencies and/or rotational spectroscopic data for ethynol must be produced in order to provide the necessary reference data for comparison to any subsequent experiments or observations. By using the highlevel anharmonic vibrational frequencies proposed in the current work, the search for interstellar ethynol may continue with more clarity in the regions in which ketene has been previously detected such as Sgr B2 (Turner, 1977); Orion KL (Johansson et al, 1984); and TMC-1 (Matthews and Sears, 1986)
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
