Gas-phase reactivity of [Ca(formamide)]2+complex: an example of different dynamical behaviours.
In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)]2+complex gas-phase unimolecular dissociation. By using different theoretical approaches, we were able to revise the original (and typical for such kind of problems) understanding given in terms of stationary points on the potential energy surface, which did not provide a satisfactory explanation of the experimentally observed reactivity. In particular, we point out how non-statistical and non-intrinsic reaction coordinate mechanisms are of fundamental importance.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, CEA CNRS Université Paris Saclay, 91025 Evry, France ana.martinsomer@univ-evry.fr.|LAMBE, Université d'Evry, 91025 Evry, France.|Departamento de Química, Facultad de Ciencias, Módulo 13, and Institute of Advanced Chemical Sciences (IadChem). Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain.
Ana
A
Martin-Somer
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, CEA CNRS Université Paris Saclay, 91025 Evry, France.|LAMBE, Université d'Evry, 91025 Evry, France.
Riccardo
R
Spezia
Departamento de Química, Facultad de Ciencias, Módulo 13, and Institute of Advanced Chemical Sciences (IadChem). Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain manuel.yanez@uam.es.
Manuel
http://orcid.org/0000-0003-0854-585X
M
Yáñez
Ca2+; Rice–Ramsperger–Kassel–Marcus; direct dynamics simulations; formamide; gas-phase reactivity; peptides