Theoretical investigation of the transition states leading to HCl elimination in 2-chloropropene


This paper describes ab initio electronic structure calculations on the planar transition states of 2-chloropropene leading to HCl elimination in the ground electronic state to form either propyne or allene as the cofragment. The calculations provide optimized geometries of the transition states for these two reaction channels, together with vibrational… (More)

8 Figures and Tables


  • Presentations referencing similar topics