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The insertion reactions of singlet mono and dichlorocarbenes (1CHCl and 1CCl2) into primary, secondary and tertiary C-H bonds of methane, ethane, propane, n-butane and iso-butane have been investigated at ab initio (MP2) and DFT levels invoking 6-31g(d, p) basis set. Among the σ and π insertions into the said alkane C-H, both MP2 and DFT predict that the σ approach is slightly favoured over the π approach. For inverted σ approach the barrier heights have been found to be ca. 2 to 5 times that of the normal σ approach.

C-H Functionalisation Through Singlet Chlorocarbenes Insertions – MP2 and DFT Investigations