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Density functional theory investigation of electrophilic addition reaction of chlorine to tricyclo[4.2.2.22,5]dodeca-1,5-diene
DFT calculations intrinsic reaction coordinates transannular reactions
2010/10/14
Potential energy surface (PES) of the tricyclo[4.2.2.22,5]dodeca- 1,5-diene (TCDD)-Cl2 system was studied by B3LYP/6-311+G(d,p) method and the configurations [reactants, molecular charge-transfer (CT)...