Repozytorium Uniwersytetu Jagiellońskiego

Nature of the water/aromatic parallel alignment interactions

Nature of the water/aromatic parallel alignment interactions

Metadane (Dublin Core) Mitoraj, Mariusz [SAP11019444] pl Michalak, Artur [SAP11015048] pl Janjić, Goran V. pl Medaković, Vesna B. pl Veljković, Dušan Ž pl Zarić, Snežana D. pl Milčić, Miloš K pl 2015-07-02T12:53:35Z 2015-07-02T12:53:35Z 2015 pl
dc.identifier.issn 0192-8651 pl
dc.language eng pl
dc.title Nature of the water/aromatic parallel alignment interactions pl
dc.type JournalArticle pl
dc.description.physical 171-180 pl
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.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.description.volume 36 pl
dc.description.number 3 pl
dc.identifier.doi 10.1002/jcc.23783 pl
dc.identifier.eissn 1096-987X pl
dc.title.journal Journal of Computational Chemistry pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.affiliation Wydział Chemii : Zakład Metod Obliczeniowych Chemii pl
dc.subtype Article pl
dc.rights.original bez licencji pl
.pointsMNiSW [2015 A]: 35

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