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dc.creatorAndrić, Jelena M.
dc.creatorAntonijević, Ivana
dc.creatorJanjić, Goran
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:58:20Z
dc.date.available2019-01-30T17:58:20Z
dc.date.issued2018
dc.identifier.issn1610-2940
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2333
dc.description.abstractEdge-to-face interactions between two pyridine molecules and the influence of simultaneous hydrogen bonding of one or both of the pyridines to water on those interactions were studied by analyzing data from ab initio calculations. The results show that the edge-to-face interactions of pyridine dimers that are hydrogen bonded to water are generally stronger than those of non-H-bonded pyridine dimers, especially when the donor pyridine forms a hydrogen bond. The binding energy of the most stable edge-to-face interacting H-bonded pyridine dimer is -5.05 kcal/mol, while that for the most stable edge-to-face interacting non-H-bonded pyridine dimer is -3.64 kcal/mol. The interaction energy data obtained in this study cannot be explained solely by the differences in electrostatic potential between pyridine and the pyridine-water dimer. However, the calculated cooperative effect can be predicted using electrostatic potential maps.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectNoncovalent interactionsen
dc.subjectPyridineen
dc.subjectHydrogen bonden
dc.subjectAb initio calculationsen
dc.subjectElectrostatic potentialen
dc.titleInfluence of hydrogen bonds on edge-to-face interactions between pyridine moleculesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractAнтонијевић, Ивана; Зарић, Снежана Д.; Aндриц, Јелена М.; Јањић, Горан;
dc.citation.volume24
dc.citation.issue3
dc.citation.other24(3):
dc.citation.rankM22
dc.identifier.pmid29464387
dc.identifier.doi10.1007/s00894-017-3570-y
dc.identifier.rcubConv_3885
dc.identifier.scopus2-s2.0-85042315589
dc.identifier.wos000426730900001
dc.type.versionpublishedVersion


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