Nature of the water/aromatic parallel alignment interactions

2015
journal article
article
10
cris.lastimport.wos2024-04-09T23:48:49Z
dc.abstract.enThe 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.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorMitoraj, Mariusz - 160142 pl
dc.contributor.authorMichalak, Artur - 101384 pl
dc.contributor.authorJanjić, Goran V.pl
dc.contributor.authorMedaković, Vesna B.pl
dc.contributor.authorVeljković, Dušan Ž.pl
dc.contributor.authorZarić, Snežana D.pl
dc.contributor.authorMilčić, Miloš K.pl
dc.date.accessioned2015-07-02T12:53:35Z
dc.date.available2015-07-02T12:53:35Z
dc.date.issued2015pl
dc.description.number3pl
dc.description.physical171-180pl
dc.description.volume36pl
dc.identifier.doi10.1002/jcc.23783pl
dc.identifier.eissn1096-987Xpl
dc.identifier.issn0192-8651pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/11272
dc.languageengpl
dc.language.containerengpl
dc.rights.licenceBez licencji otwartego dostępu
dc.subject.enwater/aromatic parallel interactionspl
dc.subject.ensupramolecular methodpl
dc.subject.enSAPTpl
dc.subject.enenergy decompositionpl
dc.subject.enNOCV ETSpl
dc.subtypeArticlepl
dc.titleNature of the water/aromatic parallel alignment interactionspl
dc.title.journalJournal of Computational Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T23:48:49Z
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Mitoraj, Mariusz - 160142
dc.contributor.authorpl
Michalak, Artur - 101384
dc.contributor.authorpl
Janjić, Goran V.
dc.contributor.authorpl
Medaković, Vesna B.
dc.contributor.authorpl
Veljković, Dušan Ž.
dc.contributor.authorpl
Zarić, Snežana D.
dc.contributor.authorpl
Milčić, Miloš K.
dc.date.accessioned
2015-07-02T12:53:35Z
dc.date.available
2015-07-02T12:53:35Z
dc.date.issuedpl
2015
dc.description.numberpl
3
dc.description.physicalpl
171-180
dc.description.volumepl
36
dc.identifier.doipl
10.1002/jcc.23783
dc.identifier.eissnpl
1096-987X
dc.identifier.issnpl
0192-8651
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/11272
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
Bez licencji otwartego dostępu
dc.subject.enpl
water/aromatic parallel interactions
dc.subject.enpl
supramolecular method
dc.subject.enpl
SAPT
dc.subject.enpl
energy decomposition
dc.subject.enpl
NOCV ETS
dc.subtypepl
Article
dc.titlepl
Nature of the water/aromatic parallel alignment interactions
dc.title.journalpl
Journal of Computational Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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