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Nature of the water/aromatic parallel alignment interactions
water/aromatic parallel interactions
supramolecular method
SAPT
energy decomposition
NOCV ETS
The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its O[BOND]H bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to ΔECCSD(T)(limit) = −2.45 kcal mol−1 at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CH···O water/benzene interactions, but weaker than OH···π interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type π [RIGHTWARDS ARROW] σ*(O[BOND]H) between the monomers also exists.
cris.lastimport.wos | 2024-04-09T23:48:49Z | |
dc.abstract.en | The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its O[BOND]H bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to ΔECCSD(T)(limit) = −2.45 kcal mol−1 at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CH···O water/benzene interactions, but weaker than OH···π interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type π [RIGHTWARDS ARROW] σ*(O[BOND]H) between the monomers also exists. | pl |
dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
dc.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.contributor.author | Mitoraj, Mariusz - 160142 | pl |
dc.contributor.author | Michalak, Artur - 101384 | pl |
dc.contributor.author | Janjić, Goran V. | pl |
dc.contributor.author | Medaković, Vesna B. | pl |
dc.contributor.author | Veljković, Dušan Ž. | pl |
dc.contributor.author | Zarić, Snežana D. | pl |
dc.contributor.author | Milčić, Miloš K. | pl |
dc.date.accessioned | 2015-07-02T12:53:35Z | |
dc.date.available | 2015-07-02T12:53:35Z | |
dc.date.issued | 2015 | pl |
dc.description.number | 3 | pl |
dc.description.physical | 171-180 | pl |
dc.description.volume | 36 | pl |
dc.identifier.doi | 10.1002/jcc.23783 | pl |
dc.identifier.eissn | 1096-987X | pl |
dc.identifier.issn | 0192-8651 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/11272 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights.licence | Bez licencji otwartego dostępu | |
dc.subject.en | water/aromatic parallel interactions | pl |
dc.subject.en | supramolecular method | pl |
dc.subject.en | SAPT | pl |
dc.subject.en | energy decomposition | pl |
dc.subject.en | NOCV ETS | pl |
dc.subtype | Article | pl |
dc.title | Nature of the water/aromatic parallel alignment interactions | pl |
dc.title.journal | Journal of Computational Chemistry | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |