A detailed hydrogen bonding analysis on the compositions of H2SO4/HNO3/H2O ternary systems: A computational study

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dc.contributor.authorBalci, F. Mine
dc.contributor.authorUras-Aytemiz, Nevin
dc.date.accessioned2024-09-29T15:57:42Z
dc.date.available2024-09-29T15:57:42Z
dc.date.issued2018
dc.departmentKarabük Üniversitesien_US
dc.description.abstractHydrogen bonding properties of H2SO4/HNO3/H2O ternary molecular clusters have been studied by means of structural, energetic, topological, and spectroscopic perspectives. The roles of the hydrogen bonds in the formation of these clusters are considered according to the molecule positions (proton donor or proton acceptor) in the clusters. 33 stable conformers were identified on the potential energy surface. The global minimum one was obtained when HNO3 donates a proton to H2SO4, however, the cooperativity effect contribution was found to be significant for the cluster where HNO3 acts as a proton donor to an H2O molecule. (C) 2017 Elsevier Inc. All rights reserved.en_US
dc.description.sponsorshipTUBITAK [215Z427]en_US
dc.description.sponsorshipWe thank TUBITAK (Project no: 215Z427) for financial support.en_US
dc.identifier.doi10.1016/j.jmgm.2017.12.009
dc.identifier.endpage281en_US
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid29414046en_US
dc.identifier.scopus2-s2.0-85041462285en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage272en_US
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2017.12.009
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4965
dc.identifier.volume80en_US
dc.identifier.wosWOS:000428098700032en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Science Incen_US
dc.relation.ispartofJournal of Molecular Graphics & Modellingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen bondsen_US
dc.subjectCooperative effecten_US
dc.subjectH2SO4/HNO3/H2O ternary systemen_US
dc.subjectElectron densityen_US
dc.subjectAb initio calculationsen_US
dc.titleA detailed hydrogen bonding analysis on the compositions of H2SO4/HNO3/H2O ternary systems: A computational studyen_US
dc.typeArticleen_US

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