TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran
AU  - Veljković, Dušan
AU  - Zarić, Snežana D.
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1218
AB  - 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.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
VL  - 1018
SP  - 59
EP  - 65
DO  - 10.1016/j.comptc.2013.05.030
ER  - 

@article{
author = "Malenov, Dušan P. and Janjić, Goran and Veljković, Dušan and Zarić, Snežana D.",
year = "2013",
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.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system",
volume = "1018",
pages = "59-65",
doi = "10.1016/j.comptc.2013.05.030"
}

Malenov, D. P., Janjić, G., Veljković, D.,& Zarić, S. D.. (2013). Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system. in Computational and Theoretical Chemistry
Elsevier., 1018, 59-65.
https://doi.org/10.1016/j.comptc.2013.05.030

Malenov DP, Janjić G, Veljković D, Zarić SD. Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system. in Computational and Theoretical Chemistry. 2013;1018:59-65.
doi:10.1016/j.comptc.2013.05.030 .

Malenov, Dušan P., Janjić, Goran, Veljković, Dušan, Zarić, Snežana D., "Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system" in Computational and Theoretical Chemistry, 1018 (2013):59-65,
https://doi.org/10.1016/j.comptc.2013.05.030 . .