Hydrogen-bonding behavior of various conformations of the HNO3•••(CH3OH)2 ternary system

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dc.contributor.authorOzsoy, Hasan
dc.contributor.authorUras-Aytemiz, Nevin
dc.contributor.authorBalci, F. Mine
dc.date.accessioned2024-09-29T15:51:07Z
dc.date.available2024-09-29T15:51:07Z
dc.date.issued2018
dc.departmentKarabük Üniversitesien_US
dc.description.abstractNine minima were found on the intermolecular potential energy surface for the ternary system HNO3(CH3OH)(2) at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO3 center dot center dot center dot(CH3OH)(2). The results are discussed here in terms of structures, energetics, infrared vibrational frequencies, and topological parameters. The cooperative effect was observed to be an important contributor to the total interaction energies of the cyclic conformers of HNO3 center dot(CH3OH)(2), meaning that it cannot be neglected in simulations in which the pair-additive potential is applied.en_US
dc.identifier.doi10.1007/s00894-017-3543-1
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85039068749en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-017-3543-1
dc.identifier.urihttps://hdl.handle.net/20.500.14619/3901
dc.identifier.volume24en_US
dc.identifier.wosWOS:000422667900021en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHNO3en_US
dc.subjectMethanolen_US
dc.subjectMolecular clusteren_US
dc.subjectH-bondingen_US
dc.subjectNonadditivityen_US
dc.subjectAb initioen_US
dc.titleHydrogen-bonding behavior of various conformations of the HNO3•••(CH3OH)2 ternary systemen_US
dc.typeArticleen_US

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