Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra

The production of complex molecules in ammonia–carbon dioxide ices is presumed to pass through species of formula H3N:CO2 with further addition of ammonia and carbon dioxide. One possible landmark, carbamic acid, H2NCOOH,...

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Main Authors:	Zikri Altun, Erdi Bleda, Carl Trindle
Format:	Article
Language:	English
Published:	MDPI AG 2019-04-01
Series:	Life
Subjects:	prebiotic chemistry carbamic acid carbon dioxide-ammonia ices infrared spectra anharmonicity
Online Access:	https://www.mdpi.com/2075-1729/9/2/34

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spelling	doaj-f048e7b71d8d4efe8aa4b587c10ac77d2020-11-24T21:52:16ZengMDPI AGLife2075-17292019-04-01923410.3390/life9020034life9020034Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR SpectraZikri Altun0Erdi Bleda1Carl Trindle2Physics Department, Marmara University, 34722 Istanbul, TurkeyPhysics Department, Marmara University, 34722 Istanbul, TurkeyChemistry Department, University of Virginia, Charlottesville, VA 22902, USAThe production of complex molecules in ammonia–carbon dioxide ices is presumed to pass through species of formula H<sub>3</sub>N:CO<sub>2</sub> with further addition of ammonia and carbon dioxide. One possible landmark, carbamic acid, H<sub>2</sub>NCOOH, has been implicated among the products of warming and irradiation of such ices. Experimental study of the IR spectra of residues has suggested the presence of related species, including weakly bound 1:1 and 2:1 complexes of ammonia with carbon dioxide, zwitterionic carbamic acid, ammonium carbamate, and the dimer of carbamic acid. We computed the energetics and vibrational spectra of these species as well as the complex between ammonia and carbamic acid for gas and condensed phases. By means of a new spectrum-matching scoring between computed and observed vibrational spectra, we infer species that are most probably present. The leading candidates are ammonium carbamate, the carbamic acid–ammonia complex, and the carbamic acid dimer.https://www.mdpi.com/2075-1729/9/2/34prebiotic chemistrycarbamic acidcarbon dioxide-ammonia icesinfrared spectraanharmonicity
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Zikri Altun Erdi Bleda Carl Trindle
spellingShingle	Zikri Altun Erdi Bleda Carl Trindle Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra Life prebiotic chemistry carbamic acid carbon dioxide-ammonia ices infrared spectra anharmonicity
author_facet	Zikri Altun Erdi Bleda Carl Trindle
author_sort	Zikri Altun
title	Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
title_short	Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
title_full	Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
title_fullStr	Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
title_full_unstemmed	Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
title_sort	production of carbamic acid dimer from ammonia-carbon dioxide ices: matching observed and computed ir spectra
publisher	MDPI AG
series	Life
issn	2075-1729
publishDate	2019-04-01
description	The production of complex molecules in ammonia–carbon dioxide ices is presumed to pass through species of formula H<sub>3</sub>N:CO<sub>2</sub> with further addition of ammonia and carbon dioxide. One possible landmark, carbamic acid, H<sub>2</sub>NCOOH, has been implicated among the products of warming and irradiation of such ices. Experimental study of the IR spectra of residues has suggested the presence of related species, including weakly bound 1:1 and 2:1 complexes of ammonia with carbon dioxide, zwitterionic carbamic acid, ammonium carbamate, and the dimer of carbamic acid. We computed the energetics and vibrational spectra of these species as well as the complex between ammonia and carbamic acid for gas and condensed phases. By means of a new spectrum-matching scoring between computed and observed vibrational spectra, we infer species that are most probably present. The leading candidates are ammonium carbamate, the carbamic acid–ammonia complex, and the carbamic acid dimer.
topic	prebiotic chemistry carbamic acid carbon dioxide-ammonia ices infrared spectra anharmonicity
url	https://www.mdpi.com/2075-1729/9/2/34
work_keys_str_mv	AT zikrialtun productionofcarbamicaciddimerfromammoniacarbondioxideicesmatchingobservedandcomputedirspectra AT erdibleda productionofcarbamicaciddimerfromammoniacarbondioxideicesmatchingobservedandcomputedirspectra AT carltrindle productionofcarbamicaciddimerfromammoniacarbondioxideicesmatchingobservedandcomputedirspectra
_version_	1725875727079833600

Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra

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