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dc.creatorMalenov, Dušan P.
dc.creatorJanjić, Goran V.
dc.creatorVeljković, Dušan Ž.
dc.creatorZarić, Snežana
dc.description.abstractThe mutual influence of OH/pi, CH/O, parallel alignment (all attractive) and lone pair/pi (repulsive) water/benzene interactions was studied with ab initio calculations on water/benzene/water systems. The energies of the systems containing two water molecules on the opposite sides of benzene molecule or as far as possible from each other were calculated using Moller-Plesset perturbation theory of the second order and cc-pVTZ and cc-pVQZ basis sets. The synergetic effects in those systems were shown to be related to direction and amount of electron transfer. The results showed that OH/pi and CH/O interactions strengthen each other for 0.42-0.44 kcal/mol. Similar effect is also present in the system containing LP/pi and OH/pi interaction, that strengthen each other for 0.42-0.46 kcal/mol. In contrast, two OH/pi interactions weaken each other for 0.40 kcal/mol, two CH/O interactions weaken each other for 0.31 kcal/mol, while two LP/pi interaction weaken each other by 0.40 kcal/mol. Weakening is also present in the system containing LP/pi and CH/O interaction, that weaken each other by 0.43 kcal/mol. Parallel alignment water/benzene interactions, where one water OH bond is parallel to benzene ring and out of benzene ring and C-H bond region, do not have a significant influence on the energy of other interactions or on each other. (C) 2013 Elsevier B.V. All rights reserved.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationFund for Young Talents of Republic of Serbia
dc.relationAlexander von Humboldt foundation
dc.sourceComputational and Theoretical Chemistry
dc.subjectAromatic/water interactionsen
dc.subjectCH/O interactionsen
dc.subjectOH/pi interactionsen
dc.subjectParallel alignment interactionsen
dc.subjectLone pair/pi interactionsen
dc.subjectCharge transferen
dc.titleMutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water systemen
dcterms.abstractЗарић, Снежана; Вељковић, Душан; Маленов, Душан; Јањиц, Горан В.;
dc.citation.other1018: 59-65

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