Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/27412
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dc.contributor.authorJesus, A. J. Lopes-
dc.contributor.authorRedinha, J. S.-
dc.date.accessioned2014-10-28T15:01:09Z-
dc.date.available2014-10-28T15:01:09Z-
dc.date.issued2013-11-01-
dc.identifier.citationJESUS, A. J. Lopes; REDINHA, J. S. - Molecular insight into the amine–water interaction: a combined vibrational, energetic and NBO/NEDA study. "Computational and Theoretical Chemistry". ISSN 2210-271X. Vol. 1023 (2013) p. 74-82por
dc.identifier.issn2210-271X-
dc.identifier.urihttps://hdl.handle.net/10316/27412-
dc.description.abstractHydrates of the neutral and protonated cyclohexylamine and of the cyclohexyldiamine isomers in the neutral, mono and diprotonated forms are studied theoretically at the B3LYP/aug-cc-pVDZ level of theory. Vibrational analysis of the optimized complexes shows variations in the frequency and intensity of the N–H and O–H stretching modes induced by charge variation and groups’ proximity. These results are quantified by calculating the energies of complex formation (ΔEcomplex). It is shown that the values obtained for this quantity result from the balance between water association (ΔEass) and amine–water interactions (ΔEint). Amino groups’ approximation leads to values of ΔEint different from those calculated by adding their individual contribution. This behavior is explained by the application of the Natural energy decomposition analysis (NEDA) and Natural Bond Orbitals (NBO) theory to the complexes and to the amine–water pairs. The Atoms in Molecules (AIM) theory is also used to interpret the hydration of the diprotonated diamines. Special attention is given to the characterization of the hydrogen bonds’ nature, as well as to the effect of the hydrogen bonding cooperativity and charges proximity on the amine–water interaction.por
dc.language.isoengpor
dc.publisherElsevierpor
dc.rightsopenAccesspor
dc.subjectCyclohexyldiaminespor
dc.subjectHydratespor
dc.subjectHydrogen bondingpor
dc.subjectVibrational analysispor
dc.subjectNatural Bond Orbitals (NBO)por
dc.titleMolecular insight into the amine–water interaction: a combined vibrational, energetic and NBO/NEDA studypor
dc.typearticlepor
degois.publication.firstPage74por
degois.publication.lastPage82por
degois.publication.titleComputational and Theoretical Chemistrypor
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S2210271X13003794por
dc.peerreviewedYespor
dc.identifier.doi10.1016/j.comptc.2013.09.006-
degois.publication.volume1023por
uc.controloAutoridadeSim-
item.openairetypearticle-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-5953-976X-
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais
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