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dc.creatorJanjić, Goran V.
dc.creatorVeljković, Dušan Ž.
dc.creatorZarić, Snežana
dc.date.accessioned2018-11-22T00:18:21Z
dc.date.available2018-11-22T00:18:21Z
dc.date.issued2011
dc.identifier.issn1528-7483
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1172
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.publisherAmer Chemical Soc, Washington
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142037/RS//
dc.relationHumboldt Foundation
dc.rightsrestrictedAccess
dc.sourceCrystal Growth and Design
dc.titleWater/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacementsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана; Јањиц, Горан В.; Вељковић, Душан;
dc.citation.volume11
dc.citation.issue7
dc.citation.spage2680
dc.citation.epage2683
dc.identifier.wos000292417200003
dc.identifier.doi10.1021/cg101208q
dc.citation.other11(7): 2680-2683
dc.citation.rankM21
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-79960050379
dc.identifier.rcubKon_2194


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