Приказ основних података о документу
Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
dc.creator | Malenov, Dušan P. | |
dc.creator | Janjić, Goran | |
dc.creator | Veljković, Dušan | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-01-30T17:35:01Z | |
dc.date.available | 2019-01-30T17:35:01Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 2210-271X | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1218 | |
dc.description.abstract | The 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. | en |
dc.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation | Fund for Young Talents of Republic of Serbia | |
dc.relation | Alexander von Humboldt Foundation (Germany) | |
dc.rights | restrictedAccess | |
dc.source | Computational and Theoretical Chemistry | |
dc.subject | Aromatic/water interactions | en |
dc.subject | CH/O interactions | en |
dc.subject | OH/pi interactions | en |
dc.subject | Parallel alignment interactions | en |
dc.subject | Lone pair/pi interactions | en |
dc.subject | Charge transfer | en |
dc.title | Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Маленов, Дусан П.; Јањић, Горан; Вељковиц, Дусан З.; Зарић, Снежана Д.; | |
dc.citation.volume | 1018 | |
dc.citation.spage | 59 | |
dc.citation.epage | 65 | |
dc.citation.other | 1018: 59-65 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.comptc.2013.05.030 | |
dc.identifier.scopus | 2-s2.0-84880338617 | |
dc.identifier.wos | 000323408600009 | |
dc.type.version | publishedVersion |