Abstract
The gas-phase reaction of C–H bond activation in ethane by CrO2+ has been investigated using density functional theory (DFT) at the UB3LYP/6-311G(2d,p) level. Our results reveal that the activation process is actually a spin-forbidden reaction. The involved crossing point between the doublet and quartet potential energy surfaces (PES) has been discussed by two well-known methods, i.e., intrinsic reaction coordinate (IRC) approach for crossing point (CP) and Harvey’s algorithm for minimum energy crossing point (MECP). The obtained single (P1ISC=2.48×10−3) and double (P1ISC=4.95×10−3) passes estimated at MECP show that the intersystem crossing (ISC) occurs with a little probability. The C–H bond activation processes should proceed to be endothermic by 73.16kJ/mol on the doublet surface without any spin change.
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