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dc.creatorJanjić, Goran
dc.creatorVeljković, Dušan
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:25:45Z
dc.date.available2019-01-30T17:25:45Z
dc.date.issued2011
dc.identifier.issn1528-7483
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/787
dc.description.abstractAnalysis of crystal structures from the Cambridge Structural Database (CSD) and high level ab initio calculations reveals that the water/aromatic parallel alignment interactions; where the water molecule or one of its 0 H bonds is parallel to the aromatic ring plane, can be significantly strong at large horizontal displacements. We found out that the strongest energies of the interactions are calculated for the water position with the large horizontal displacements, out of the aromatic ring and out of the C-H bond region. For calculated systems, normal distances were decreasing with increasing the horizontal displacement, in accord with the data found in crystal structures. The calculated energies of the interactions are significant, up to Delta E-CCSD(T)(limit) = -10.25 kJ/mol (at a horizontal displacement of 2.6 angstrom), and comparable with the energy of the slipped-parallel benzene/benzene dimer. Both dispersion and electrostatic components of the interaction energy are important. The calculated interaction energies reveal that also at long horizontal displacements of 3.5 angstrom, interaction is substantially strong, up to Delta E-CCSD(T(limit) = -623 kJ/mol. The data show the existence of the water/aromatic parallel alignment interactions in crystal structures and indicate their importance for various systems.en
dc.publisherAmerican Chemical Society (ACS)
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142037/RS//
dc.relationAlexander von Humboldt Foundation (Germany)
dc.rightsrestrictedAccess
dc.sourceCrystal Growth & Design
dc.titleWater/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacementsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВељковиц, Дусан З.; Јањић, Горан; Зарић, Снежана Д.;
dc.citation.volume11
dc.citation.issue7
dc.citation.spage2680
dc.citation.epage2683
dc.citation.other11(7): 2680-2683
dc.citation.rankM21
dc.identifier.doi10.1021/cg101208q
dc.identifier.rcubConv_2627
dc.identifier.scopus2-s2.0-79960050379
dc.identifier.wos000292417200003
dc.type.versionpublishedVersion


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