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A high-level G4(MP2) thermochemical study of the relative energies of the N-chlorinated isomers formed upon chlorination of cytosine

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dc.contributor.author Stambekova, Dana
dc.contributor.author O'Reilly, Robert J.
dc.creator Dana, Stambekova
dc.date.accessioned 2017-12-15T03:08:09Z
dc.date.available 2017-12-15T03:08:09Z
dc.date.issued 2017-08-01
dc.identifier DOI:10.1016/j.cdc.2017.07.002
dc.identifier.citation Dana Stambekova, Robert J. O'Reilly, A high-level G4(MP2) thermochemical study of the relative energies of the N-chlorinated isomers formed upon chlorination of cytosine, In Chemical Data Collections, Volumes 9–10, 2017, Pages 220-228 en_US
dc.identifier.issn 24058300
dc.identifier.uri https://www.sciencedirect.com/science/article/pii/S2405830017300599
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/2908
dc.description.abstract Abstract Although the relative energies of the various tautomers of cytosine and 5-chlorocytosine have been studied in detail, little is known about the relative energies of the N-chlorinated isomers of cytosine. N-chlorination of cytosine is known to occur when cytosine is exposed to hypochlorous acid, a potent oxidant that is formed during the inflammatory process, and is presumed to have consequences concerning, for example, the structural integrity of DNA and RNA. In this study, the high-level G4(MP2) thermochemical protocol has been employed in studying the relative gas-phase free energies of thirty isomers that may be formed upon N-chlorination of cytosine. Using free energy of solvation corrections obtained by way of continuum models (CPCM and SMD), an approximation of the effect of aqueous solvation on the relative energies of the isomers has also been taken into account. In both the gas- and aqueous-phases, the lowest energy isomer is an exocyclic N-chloroimino derivative. en_US
dc.language.iso en en_US
dc.publisher Chemical Data Collections en_US
dc.relation.ispartof Chemical Data Collections
dc.subject N-chlorocytosine en_US
dc.subject Myeloperoxidase en_US
dc.subject G4(MP2) en_US
dc.subject DNA en_US
dc.subject Nucleobases en_US
dc.title A high-level G4(MP2) thermochemical study of the relative energies of the N-chlorinated isomers formed upon chlorination of cytosine en_US
dc.type Article en_US
dc.rights.license © 2017 Elsevier B.V. All rights reserved.
elsevier.identifier.doi 10.1016/j.cdc.2017.07.002
elsevier.identifier.eid 1-s2.0-S2405830017300599
elsevier.identifier.pii S2405-8300(17)30059-9
elsevier.identifier.scopusid 85021940809
elsevier.volume 9–10
elsevier.coverdate 2017-08-01
elsevier.coverdisplaydate August 2017
elsevier.startingpage 220
elsevier.endingpage 228
elsevier.openaccess 0
elsevier.openaccessarticle false
elsevier.openarchivearticle false
elsevier.teaser Although the relative energies of the various tautomers of cytosine and 5-chlorocytosine have been studied in detail, little is known about the relative energies of the N-chlorinated isomers of cytosine....
elsevier.aggregationtype Journal
workflow.import.source science


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