dc.creatorPérez, Patricia
dc.creatorZapata Torres, Gerald
dc.creatorParra Mouchet, Julia
dc.creatorContreras Ramos, Renato
dc.date.accessioned2018-12-20T15:20:42Z
dc.date.available2018-12-20T15:20:42Z
dc.date.created2018-12-20T15:20:42Z
dc.date.issued1999
dc.identifierInternational Journal of Quantum Chemistry, Volumen 74, Issue 4, 2018, Pages 387-394
dc.identifier00207608
dc.identifier10.1002/(SICI)1097-461X(1999)74:4<387::AID-QUA2>3.0.CO;2-O
dc.identifierhttp://repositorio.uchile.cl/handle/2250/158877
dc.description.abstractThe effect of the basicity of methyl-amines on hydrogen bonding (HB) with HCOOH is examined in both gas and solution phases. In the gas phase, the strength of HB may be related to the proton affinity (PA) difference between the carboxylate anion and the methyl-amine, ΔPA = PA(HCOO-) - PA(NR3). The changes in the driving potential ΔPA are explained on the basis of electronic substituent effects. The electronic substituent effects are rationalized in terms of local reactivity indices such as the Fukui function and the local hardness and softness at the basic center. A simple model is then proposed to explain the enhancement HB in the solution phase. The HB pattern in the solution phase is changed by electrostatic and nonelectrostatic solvation of the zwitterionic and neutral species in equilibrium. © 1999 John Wiley & Sons, Inc.
dc.languageen
dc.publisherJohn Wiley and Sons Inc.
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectHydrogen bonding
dc.subjectProton transfer potentials
dc.subjectSolvent effects
dc.subjectSubstituent effects
dc.titleBasicity and solvent effects on hydrogen bonding in NR3 ⋯ HCOOH (R = H, CH3) model systems
dc.typeArtículos de revistas


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