Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids

Functionalizing deprotonated polycyclic aromatic hydrocarbon (PAH) anion derivatives gives rise to electronically excited states in the resulting anions. While functionalization with −OH and −C2H, done presently, does not result in the richness of electronically excited states as it does with −CN do...

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Autores principales:	Taylor J. Santaloci , Marie E. Strauss , Ryan C. Fortenberry
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	dipole bound anion dipole bound states quantum chemistry basis sets PAHs Astronomy QB1-991 Geophysics. Cosmic physics QC801-809
Acceso en línea:	https://doaj.org/article/46fc18d5e87948a0bc807b9fa15e6e15
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spelling	oai:doaj.org-article:46fc18d5e87948a0bc807b9fa15e6e152021-12-01T19:15:43ZElectronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids2296-987X10.3389/fspas.2021.777107https://doaj.org/article/46fc18d5e87948a0bc807b9fa15e6e152021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fspas.2021.777107/fullhttps://doaj.org/toc/2296-987XFunctionalizing deprotonated polycyclic aromatic hydrocarbon (PAH) anion derivatives gives rise to electronically excited states in the resulting anions. While functionalization with −OH and −C2H, done presently, does not result in the richness of electronically excited states as it does with −CN done previously, the presence of dipole-bound excited states and even some valence excited states are predicted in this quantum chemical analysis. Most notably, the more electron withdrawing −C2H group leads to valence excited states once the number of rings in the molecule reaches three. Dipole-bound excited states arise when the dipole moment of the corresponding neutral radical is large enough (likely around 2.0 D), and this is most pronounced when the hydrogen atom is removed from the functional group itself regardless of whether functionalized by a hydroxyl or enthynyl group. Deprotonatation of the hydroxyl group in the PAH creates a ketone with a delocalized highest occupied molecular orbital (HOMO) unlike deprotonation of a hydrogen on the ring where a localized lone pair on one of the carbon atoms serves as the HOMO. As a result, hydroxyl functionlization and subsequent deprotonation of PAHs creates molecules that begin to exhibit structures akin to nucleic acids. However, the electron withdrawing −C2H has more excited states than the electron donating −OH functionalized PAH. This implies that the −C2H electron withdrawing group can absorb a larger energy range of photons, which signifies an increasing likelihood of being stabilized in the harsh conditions of the interstellar medium.Taylor J. Santaloci Marie E. Strauss Ryan C. Fortenberry Frontiers Media S.A.articledipole bound aniondipole bound statesquantum chemistrybasis setsPAHsAstronomyQB1-991Geophysics. Cosmic physicsQC801-809ENFrontiers in Astronomy and Space Sciences, Vol 8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	dipole bound anion dipole bound states quantum chemistry basis sets PAHs Astronomy QB1-991 Geophysics. Cosmic physics QC801-809
spellingShingle	dipole bound anion dipole bound states quantum chemistry basis sets PAHs Astronomy QB1-991 Geophysics. Cosmic physics QC801-809 Taylor J. Santaloci Marie E. Strauss Ryan C. Fortenberry Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
description	Functionalizing deprotonated polycyclic aromatic hydrocarbon (PAH) anion derivatives gives rise to electronically excited states in the resulting anions. While functionalization with −OH and −C2H, done presently, does not result in the richness of electronically excited states as it does with −CN done previously, the presence of dipole-bound excited states and even some valence excited states are predicted in this quantum chemical analysis. Most notably, the more electron withdrawing −C2H group leads to valence excited states once the number of rings in the molecule reaches three. Dipole-bound excited states arise when the dipole moment of the corresponding neutral radical is large enough (likely around 2.0 D), and this is most pronounced when the hydrogen atom is removed from the functional group itself regardless of whether functionalized by a hydroxyl or enthynyl group. Deprotonatation of the hydroxyl group in the PAH creates a ketone with a delocalized highest occupied molecular orbital (HOMO) unlike deprotonation of a hydrogen on the ring where a localized lone pair on one of the carbon atoms serves as the HOMO. As a result, hydroxyl functionlization and subsequent deprotonation of PAHs creates molecules that begin to exhibit structures akin to nucleic acids. However, the electron withdrawing −C2H has more excited states than the electron donating −OH functionalized PAH. This implies that the −C2H electron withdrawing group can absorb a larger energy range of photons, which signifies an increasing likelihood of being stabilized in the harsh conditions of the interstellar medium.
format	article
author	Taylor J. Santaloci Marie E. Strauss Ryan C. Fortenberry
author_facet	Taylor J. Santaloci Marie E. Strauss Ryan C. Fortenberry
author_sort	Taylor J. Santaloci
title	Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
title_short	Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
title_full	Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
title_fullStr	Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
title_full_unstemmed	Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
title_sort	electronically excited states of potential interstellar, anionic building blocks for astrobiological nucleic acids
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/46fc18d5e87948a0bc807b9fa15e6e15
work_keys_str_mv	AT taylorjsantaloci electronicallyexcitedstatesofpotentialinterstellaranionicbuildingblocksforastrobiologicalnucleicacids AT marieestrauss electronicallyexcitedstatesofpotentialinterstellaranionicbuildingblocksforastrobiologicalnucleicacids AT ryancfortenberry electronicallyexcitedstatesofpotentialinterstellaranionicbuildingblocksforastrobiologicalnucleicacids
_version_	1718404627748093952

Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids

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