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dc.creatorVeljković, Dušan Ž.
dc.date.accessioned2018-11-22T00:43:39Z
dc.date.available2018-11-22T00:43:39Z
dc.date.issued2018
dc.identifier.issn1093-3263
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/2112
dc.description.abstractEnergies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a different number of aromatic rings were calculated using ab initio calculations at MP2/cc-PVTZ level. Results show that an additional aromatic ring in structure of polycyclic aromatic hydrocarbons significantly strengthens C-H/O interactions. Calculated interaction energies in optimized structures of the most stable tetracene/water complex is -2.27 kcal/mol, anthracene/water is -2.13 kcal/mol and naphthalene/water is -1.97 kcal/mol. These interactions are stronger than C-H/O contacts in benzene/water complex (-1.44 kcal/mol) while C-H/O contacts in tetracene/water complex are even stronger than C-H/O contacts in pyridine/water complexes (-2.21 kcal/mol). Electrostatic potential maps for different polycyclic aromatic hydrocarbons were calculated and used to explain trends in the energies of interactions. (C) 2017 Elsevier Inc. All rights reserved.en
dc.publisherElsevier Science Inc, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Graphics and Modelling
dc.subjectPolycyclic aromatic hydrocarbonsen
dc.subjectC-H/O interactionsen
dc.subjectHydrogen bonden
dc.subjectAb initio calculationsen
dc.titleStrong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system sizeen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВељковић, Душан;
dc.citation.volume80
dc.citation.spage121
dc.citation.epage125
dc.identifier.wos000428098700016
dc.identifier.doi10.1016/j.jmgm.2017.12.014
dc.citation.other80: 121-125
dc.citation.rankM22
dc.identifier.pmid29331729
dc.description.otherPeer reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/2815]
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3264]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-85040250368
dc.identifier.rcubKon_3443


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