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dc.creatorMitoraj, Mariusz P
dc.creatorJanjić, Goran
dc.creatorMedaković, Vesna
dc.creatorVeljković, Dušan
dc.creatorMichalak, Artur
dc.creatorZarić, Snežana D.
dc.creatorMilčić, Miloš
dc.date.accessioned2019-01-30T17:46:57Z
dc.date.available2019-01-30T17:46:57Z
dc.date.issued2015
dc.identifier.issn0192-8651
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1784
dc.description.abstractThe water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.en
dc.publisherWiley, Hoboken
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationPolish Ministry of Science and Higher Education
dc.rightsrestrictedAccess
dc.sourceJournal of Computational Chemistry
dc.subjectwateren
dc.subjectaromatic parallel interactionsen
dc.subjectsupramolecular methoden
dc.subjectenergy decompositionen
dc.subjectSAPTen
dc.subjectNOCV ETSen
dc.titleNature of the Water/Aromatic Parallel Alignment Interactionsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана Д.; Вељковиц, Дусан З; Милциц, Милос К; Медаковиц, Весна Б; Мицхалак, Aртур; Миторај, Мариусз П; Јањић, Горан;
dc.citation.volume36
dc.citation.issue3
dc.citation.spage171
dc.citation.epage180
dc.citation.other36(3): 171-180
dc.citation.rankM21
dc.identifier.pmid25393085
dc.identifier.doi10.1002/jcc.23783
dc.identifier.rcubConv_3265
dc.identifier.scopus2-s2.0-84919797602
dc.identifier.wos000346914800005
dc.type.versionpublishedVersion


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