Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
Članak u časopisu
MetapodaciPrikaz svih podataka o dokumentu
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. Weaken...ing 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.
Ključne reči:Aromatic/water interactions / CH/O interactions / OH/pi interactions / Parallel alignment interactions / Lone pair/pi interactions / Charge transfer
Izvor:Computational and Theoretical Chemistry, 2013, 1018, 59-65
- Elsevier Science Bv, Amsterdam
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-172065)
- Fund for Young Talents of Republic of Serbia
- Alexander von Humboldt foundation
Showing items related by title, author, creator and subject.
Crystallographic and ab initio study of pyridine CH-O interactions: linearity of the interactions and influence of pyridine classical hydrogen bonds Dragelj, Jovan Lj.; Janjić, Goran V.; Veljković, Dušan Ž.; Zarić, Snežana (Royal Soc Chemistry, Cambridge, 2013)
Crystallographic and ab Initio Study of Pyridine Stacking Interactions. Local Nature of Hydrogen Bond Effect in Stacking Interactions Ninković, Dragan; Janjić, Goran V.; Zarić, Snežana (Amer Chemical Soc, Washington, 2012)
Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements Janjić, Goran V.; Veljković, Dušan Ž.; Zarić, Snežana (Amer Chemical Soc, Washington, 2011)