Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
Чланак у часопису
МетаподациПриказ свих података о документу
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.
Кључне речи:Aromatic/water interactions / CH/O interactions / OH/pi interactions / Parallel alignment interactions / Lone pair/pi interactions / Charge transfer
Извор:Computational and Theoretical Chemistry, 2013, 1018, 59-65
- Elsevier Science Bv, Amsterdam
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-172065)
- Fund for Young Talents of Republic of Serbia
- Alexander von Humboldt foundation
Showing items related by title, author, creator and subject.
Metal ligand aromatic cation-pi interactions in metalloproteins: Ligands coordinated to metal interact with aromatic residues Zarić, Snežana; Popovic, DM; Knapp, EW (Wiley-V C H Verlag Gmbh, Berlin, 2000)
Crystallographic and ab initio study of pyridine CH-O interactions: linearity of the interactions and influence of pyridine classical hydrogen bonds Dragelj, Jovan Lj.; Janjic, Goran V.; Veljković, Dušan; Zarić, Snežana (Royal Soc Chemistry, Cambridge, 2013)
CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings Milčić, Miloš K.; Medaković, Vesna; Zarić, Snežana (Elsevier Science Sa, Lausanne, 2006)