Structure and Bonding in CE5- (E=Al-Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon.
Chem Asian J
; 13(11): 1467-1473, 2018 Jun 04.
Article
em En
| MEDLINE
| ID: mdl-29575767
The structure, bonding, and stability of clusters with the empirical formula CE5- (E=Al-Tl) have been analyzed by means of high-level computations. The results indicate that, whereas aluminum and gallium clusters have C2v structures with a planar tetracoordinate carbon (ptC), their heavier homologues prefer three-dimensional C4v forms with a pentacoordinate carbon center over the ptC one. The reason for such a preference is a delicate balance between the interaction energy of the fifth E atom with CE4 and the distortion energy. Moreover, bonding analysis shows that the ptC systems can be better described as CE4- , with 17-valence electrons interacting with E. The ptC core in these systems exhibits double aromatic (both σ and π) behavior, but the σ contribution is dominating.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chem Asian J
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Alemanha