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- aggregation classification "A1".
- aggregation creator B313267.
- aggregation creator B313268.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2008".
- aggregation hasFormat 430258.bibtex.
- aggregation hasFormat 430258.csv.
- aggregation hasFormat 430258.dc.
- aggregation hasFormat 430258.didl.
- aggregation hasFormat 430258.doc.
- aggregation hasFormat 430258.json.
- aggregation hasFormat 430258.mets.
- aggregation hasFormat 430258.mods.
- aggregation hasFormat 430258.rdf.
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- aggregation hasFormat 430258.txt.
- aggregation hasFormat 430258.xls.
- aggregation hasFormat 430258.yaml.
- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation subject "Science General".
- aggregation title "Interplay between hydrogen bond formation and multicenter pi-electron delocalization: Intermolecular hydrogen bonds".
- aggregation abstract "The interplay between aromatic electron delocalization and intermolecular hydrogen bonding is thoroughly investigated using multicenter delocalization analysis. The effect on the hydrogen bond strength of aromatic electron delocalization within the acceptor and donor molecules is determined by means of the interaction energies between monomers, calculated at the B3LYP/6-311++G(d,p) level of theory. This magnitude is compared to variations of multicenter electron delocalization indices and covalent hydrogen bond indices, which are shown to correlate perfectly with the relative values of the interaction energies for the different complexes studied. The multicenter electron delocalization indices and covalent bond indices have been computed using the quantum theory of atoms in molecules approach. All the hydrogen bonds are formed with oxygen as the acceptor atom; however, the atom bonded to the donor hydrogen has been either oxygen or nitrogen. The water-water complex is taken as reference, where the donor and acceptor molecular environments are modified by substituting the hydrogens and the hydroxyl group by phenol, furan, and pyrrole aromatic rings. The results here shown match perfectly with the qualitative expectations derived from the resonance model.".
- aggregation authorList BK601122.
- aggregation endPage "7904".
- aggregation issue "34".
- aggregation startPage "7898".
- aggregation volume "112".
- aggregation isDescribedBy 430258.
- aggregation similarTo LU-430258.