Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
Samo za registrovane korisnike
2013
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
Aromatic/water interactions / CH/O interactions / OH/pi interactions / Parallel alignment interactions / Lone pair/pi interactions / Charge transferIzvor:
Computational and Theoretical Chemistry, 2013, 1018, 59-65Izdavač:
- Elsevier Science Bv, Amsterdam
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Fund for Young Talents of Republic of Serbia
- Alexander von Humboldt foundation
Napomena:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3506
DOI: 10.1016/j.comptc.2013.05.030
ISSN: 2210-271X
WoS: 000323408600009
Scopus: 2-s2.0-84880338617
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Janjić, Goran V. AU - Veljković, Dušan Ž. AU - Zarić, Snežana D. PY - 2013 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1390 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 Science Bv, Amsterdam 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 V. and Veljković, Dušan Ž. 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 Science Bv, Amsterdam", 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. V., Veljković, D. Ž.,& 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 Science Bv, Amsterdam., 1018, 59-65. https://doi.org/10.1016/j.comptc.2013.05.030
Malenov DP, Janjić GV, Veljković DŽ, 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 V., Veljković, Dušan Ž., 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 . .
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