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

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dc.contributor.authorBLEDA, ERDİ ATA
dc.contributor.authorsAltun, Zikri; Bleda, Erdi; Trindle, Carl
dc.date.accessioned2022-03-14T09:06:07Z
dc.date.available2022-03-14T09:06:07Z
dc.date.issued2019-04-23
dc.description.abstractThe 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, 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.
dc.identifier.doi10.3390/life9020034
dc.identifier.eissn2075-1729
dc.identifier.pubmed31018481
dc.identifier.urihttps://hdl.handle.net/11424/242499
dc.identifier.wosWOS:000475324400004
dc.language.isoeng
dc.publisherMDPI
dc.relation.ispartofLIFE-BASEL
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectprebiotic chemistry
dc.subjectcarbamic acid
dc.subjectcarbon dioxide-ammonia ices
dc.subjectinfrared spectra
dc.subjectanharmonicity
dc.subjectAB-INITIO
dc.subjectIRRADIATION
dc.subjectNH3
dc.subjectCO2
dc.subjectKINETICS
dc.titleProduction of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra
dc.typearticle
dspace.entity.typePublication
local.avesis.idf85b34cd-64cc-490d-86c6-a9438302c08f
local.import.packageSS16
local.indexed.atWOS
local.indexed.atSCOPUS
local.indexed.atPUBMED
local.journal.numberofpages11
local.journal.quartileQ2
oaire.citation.issue2
oaire.citation.titleLIFE-BASEL
oaire.citation.volume9
relation.isAuthorOfPublication643158c9-3c51-43ad-8cd2-709e24288c09
relation.isAuthorOfPublication.latestForDiscovery643158c9-3c51-43ad-8cd2-709e24288c09

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