Benchmark binding energies of ammonium and ...
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?
Auteur(s) :
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Masella, Michel [Auteur]
Institut de Biologie et de Technologies de Saclay [IBITECS]
Physico-Chimie Moléculaire Théorique [PCMT]
Masella, Michel [Auteur]
Institut de Biologie et de Technologies de Saclay [IBITECS]
Titre de la revue :
CHEMICAL PHYSICS LETTERS
Pagination :
168-173
Éditeur :
Elsevier
Date de publication :
2015-01-02
ISSN :
0009-2614
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
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 ...
Lire la suite >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.Lire moins >
Lire la suite >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.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :