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2021•ChemRxivOpen access

Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+

Venkatesan S. Thimmakondu

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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. Relative energy difference between these two ranges from -40.34 to 2.47 kJ/mol at different levels. The planar tetracoordinate carbon atom in the ligand Si2C5H2 becomes a hypervalent pentacoordinate carbon upon complexation.

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What this paper is about

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. Relative energy difference between these two ranges from -40.34 to 2.47 kJ/mol at different levels. The planar tetracoordinate carbon atom in the ligand Si2C5H2 becomes a hypervalent pentacoordinate carbon upon complexation.

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Available 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. Relative energy difference between these two ranges from -40.34 to 2.47 kJ/mol at different levels. The planar tetracoordinate carbon atom in the ligand Si2C5H2 becomes a hypervalent pentacoordinate carbon upon complexation.

Key concepts: Hypervalent molecule, Tetracoordinate, Dication, Chemistry, Derivative (finance), Carbon atom, Carbon fibers, Ferrocene

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