Transition states and charge analyses along the IRC for the singlet chlorocarbenes insertions into C-H bond of alkanes

The insertions of singlet chlorocarbenes into C-H of methane and ethane have been investigated at MP2 and DFT level of theories using 6-31g(d,p) basis set. The CCSD is also followed for methane. The IRC of the TS formation is analyzed in terms of Mulliken, NPA and ESP derived charges.