Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?

Valérie Vallet 1 Michel Masella 2
1 PCMT - Physico-Chimie Moléculaire Théorique
PhLAM - Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523
Abstract : Alkyl-ammonium ion/water interactions are investigated using high level quantum computations, yielding thermodynamics data in good agreement with gas-phase experiments. Alkylation and hydration lead to weaken the NH O hydrogen bonds. Upon complete hydration by four water molecules, their main features are close to those of the OH O bond in the isolated water dimer. Energy decomposition analyses indicate that hydration of alkyl-ammonium ions are mainly due to electrostatic/polarization effects, as for hard monoatomic cations, but with a larger effect of dispersion.
Type de document :
Article dans une revue
Chemical Physics Letters, Elsevier, 2015, 618, pp.168-173. 〈10.1016/j.cplett.2014.11.005〉
Liste complète des métadonnées

Littérature citée [4 références]  Voir  Masquer  Télécharger

https://hal.archives-ouvertes.fr/hal-01185327
Contributeur : Valérie Vallet <>
Soumis le : jeudi 20 août 2015 - 21:57:11
Dernière modification le : mardi 3 juillet 2018 - 11:33:33

Identifiants

Citation

Valérie Vallet, Michel Masella. Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?. Chemical Physics Letters, Elsevier, 2015, 618, pp.168-173. 〈10.1016/j.cplett.2014.11.005〉. 〈hal-01185327〉

Partager

Métriques

Consultations de la notice

107