title: Planar pentacoordinate carbon atoms embedded in a metallocene framework.
abstract: Viable planar pentacoordinate carbon (ppC) systems with a ppC bonded to a transition metal and embedded in a metallocene framework are reported. Our detailed global minima search shows that CAl4MX2(M = Zr and Hf; X = F-I and C5H5) clusters with ppCs are appropriate candidates for experimental realization in the gas phase. The fulfillment of the 18 electron rule and electron delocalization is found to be crucial for the stabilization of these ppC arrangements.
authors.affiliation: Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. yhdd@jlu.edu.cn.
authors.forename: Zhong-Hua
authors.initials: ZH
authors.lastname: Cui
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx.
authors.forename: Valentin
authors.initials: V
authors.lastname: Vassilev-Galindo
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx.
authors.forename: José
authors.initials: J
authors.lastname: Luis Cabellos
authors.affiliation: Departamento de Ciencias Básicas, Universidad Católica Luis Amigó, SISCO Medellín, Colombia.
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx.
authors.forename: Mesías
authors.initials: M
authors.lastname: Orozco
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx.
authors.forename: Sudip
authors.identifier: 0000-0003-3172-926X
authors.initials: S
authors.lastname: Pan
authors.affiliation: Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. yhdd@jlu.edu.cn.
authors.forename: Yi-Hong
authors.initials: YH
authors.lastname: Ding
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino