Planar pentacoordinate carbon atoms embedded in a metallocene framework. Issue 1 (8th December 2016)

• Record Type: Journal Article
• Authors: Cui, Zhong-hua; Vassilev-Galindo, Valentin; Luis Cabellos, José; Osorio, Edison; Orozco, Mesías; Pan, Sudip; Ding, Yi-hong; Merino, Gabriel
• Is Part Of: Chemical communications. Volume 53:Issue 1(2017)
• Page Start: 138
• Page End: 141
• Publication Date: 2016-12-08
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c6cc08273d
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Planar pentacoordinate carbon embedded in a metallocene framework is reported for the first time. 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 CAl4 MX2 (M = Zr and Hf; X = F–I and C5 H5 ) 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.