Resumen
The potential energy surfaces of a series of clusters with formula CBe5Lin n-4 (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5 4- pentagon, such that the global minimum structure for these series of clusters has a planar pentacoordinate carbon (ppC) atom. The systems are primarily connected via a network of multicenter σ-bonds, in which the C atom acts as σ-acceptor and this acceptance of charge is balanced by the donation of the 2pz electrons to the π-cloud. The induced magnetic field analysis suggests that the clusters with formula CBe5Lin n-4 (n = 1 to 5) are fully delocalized. The fact that these ppC-containing clusters are the lowest-energy forms on the corresponding potential energy surfaces raises expectations that these species can be prepared experimentally in the gas phase.
| Idioma original | English |
|---|---|
| Páginas (desde-hasta) | 4620-4624 |
| Número de páginas | 5 |
| Publicación | Physical Chemistry Chemical Physics |
| Volumen | 17 |
| N.º | 6 |
| DOI | |
| Estado | Published - 14 feb 2015 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Planar pentacoordinate carbons in CBe5 4- derivatives. / Grande-Aztatzi, Rafael; Cabellos, José Luis; Islas, Rafael; Infante, Ivan; Mercero, José M.; Restrepo, Albeiro; Merino, Gabriel.
En: Physical Chemistry Chemical Physics, Vol. 17, N.º 6, 14.02.2015, p. 4620-4624.Resultado de la investigación: Article
TY - JOUR
T1 - Planar pentacoordinate carbons in CBe5 4- derivatives
AU - Grande-Aztatzi, Rafael
AU - Cabellos, José Luis
AU - Islas, Rafael
AU - Infante, Ivan
AU - Mercero, José M.
AU - Restrepo, Albeiro
AU - Merino, Gabriel
PY - 2015/2/14
Y1 - 2015/2/14
N2 - The potential energy surfaces of a series of clusters with formula CBe5Lin n-4 (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5 4- pentagon, such that the global minimum structure for these series of clusters has a planar pentacoordinate carbon (ppC) atom. The systems are primarily connected via a network of multicenter σ-bonds, in which the C atom acts as σ-acceptor and this acceptance of charge is balanced by the donation of the 2pz electrons to the π-cloud. The induced magnetic field analysis suggests that the clusters with formula CBe5Lin n-4 (n = 1 to 5) are fully delocalized. The fact that these ppC-containing clusters are the lowest-energy forms on the corresponding potential energy surfaces raises expectations that these species can be prepared experimentally in the gas phase.
AB - The potential energy surfaces of a series of clusters with formula CBe5Lin n-4 (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5 4- pentagon, such that the global minimum structure for these series of clusters has a planar pentacoordinate carbon (ppC) atom. The systems are primarily connected via a network of multicenter σ-bonds, in which the C atom acts as σ-acceptor and this acceptance of charge is balanced by the donation of the 2pz electrons to the π-cloud. The induced magnetic field analysis suggests that the clusters with formula CBe5Lin n-4 (n = 1 to 5) are fully delocalized. The fact that these ppC-containing clusters are the lowest-energy forms on the corresponding potential energy surfaces raises expectations that these species can be prepared experimentally in the gas phase.
UR - http://www.scopus.com/inward/record.url?scp=84922118792&partnerID=8YFLogxK
U2 - 10.1039/c4cp05659k
DO - 10.1039/c4cp05659k
M3 - Article
AN - SCOPUS:84922118792
VL - 17
SP - 4620
EP - 4624
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 6
ER -