Interplay between edge-to-face aromatic and hydrogen-bonding interactions

Show simple item record Escudero, Daniel Frontera Beccaria, Antonio Quiñonero Santiago, David Deyà Serra, Pere Maria 2018-10-09T12:47:40Z
dc.description.abstract [eng] The interplay between two important noncovalent interactions involving aromatic rings is studied by means of MP2/6-31++G** ab initio calculations. They indicate that synergistic effects are present in complexes where edge-to-face aromatic interactions and hydrogen-bonding interactions coexist. These synergistic effects have been studied bu using the atoms in molecules theory and the molecular interaction potential with polarization partition scheme. Experimental evidence for such interactions has been obtained from the Cambridge Structural Database.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Journal of Physical Chemistry A, 2008, vol. 112, p. 6017-6022
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Interplay between edge-to-face aromatic and hydrogen-bonding interactions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-10-09T12:47:40Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

Files in this item

This item appears in the following Collection(s)

Show simple item record

Search Repository

Advanced Search


My Account