On the Nature of C−Li Bonding in Lithiated Hydrocarbons and Lithiocarbons

The nature of C−Li bonding in CH3Li and CLi6 was reconsidered using two recently proposed new methodologies, namely the AIM generalized population analysis and Fermi hole analysis. The calculations were performed at HF level of the theory using 6-311G** basis sets. The main issue was the realistic estimation of the polarity of C−Li bonds. The analysis confirms that C−Li bonds in CH3Li are predominantly ionic but some slight modifications of the contemporary picture of bonding in CLi6 is proposed.