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Mode specificity in the cycloaddition of 1,3-dipoles to ethene and ethyne is investigated with the newly proposed Sudden Vector Projection (SVP) model, which attributes the promoting ability of a reactant mode to its projection onto the reaction coordinate at the transition state. The SVP model revealed that dipole bending and translational modes have large components in the reaction coordinate, consistent...
A dynamical picture and the detailed changes in the structure for the ring opening reaction of cyclohexadiene (CHD) to form hexatriene (HT) are studied by a semiclassical electron radiation-ion dynamics (SERID) simulation. Following the simulated trajectory, the potential energy curves (PECs) of three lowest singlet states (S 0 , S 1 and S 2 ) have been calculated at the CASSCF/MRPT2...
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