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Abstract
Pentacoordinate carbon atoms are theoretically predicted
here in a ferrocene dication derivative in both staggered-
[Fe(Si2C5H2)2]2+(1; C2h) and eclipsed-[Fe(Si2C5H2)2]2+(2; C2v) forms for the first time. The barrier between these two ranges from -38.11 to 4.90 kJ/mol at different levels. The planar tetracoordinate carbon atom in the ligand Si2C5H2 becomes a hypervalent pentacoordinate carbon upon complexation.
Supplementary materials
Title
Supporting information for: Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+
Description
Cartesian coordinates of the optimized geometries, total
electronic energies, and zero-point vibrational energies (ZPVE), ZPVE-corrected total energies, number of imaginary frequencies (NImag), relative energies, and thermal correction parameters obtained at different levels for staggered-[Fe(Si2C5H2)2]2+ (1; C2h) and eclipsed-[Fe(Si2C5H2)2]2+ (2; C2v) forms are given.
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