Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
Impacto
Scholar |
Otros documentos de la autoría: Andres, Juan; Berski, Slawomir; Contreras García, Julia; González Navarrete, Patricio
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONEste recurso está restringido
http://dx.doi.org/10.1021/jp4111376 |
Metadatos
Título
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) IndexFecha de publicación
2014-02Editor
American Chemical SocietyCita bibliográfica
ANDRÉS, Juan, et al. Following the Molecular Mechanism for the NH3+ LiH→ LiNH2+ H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index. The Journal of Physical Chemistry A, 2014, 118.9: 1663-1672.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/jp4111376Versión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the ... [+]
The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron density, obtained by QTAIM/NCI, is able to identify the evolution of strong and weak interactions, recovering the bonding patterns along the reaction pathway. Thus, the combination of these two techniques is a useful and powerful tool in the study of chemical events, providing new strategies to understand and visualize the molecular mechanisms of chemical rearrangements. Also, for the first time, the topology of the reduced density gradient has been analyzed, taking into account saddle points for the construction of bifurcation trees. This approach has demonstrated the ability of NCI to account for delocalized interactions, very often characteristic of transitions states. [-]
Publicado en
J. Phys. Chem. A, 2014, 118 (9)Derechos de acceso
Copyright © 2014 American Chemical SocietY
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
Aparece en las colecciones
- QFA_Articles [829]