Quantum topological studies on the isomerization and H2 elimination reaction of RN (R=CH3, CH3CH2)

The isomerization reactions of singlet state and triplet state RN (R = CH3, CH3CH2) --> R'NH (R'= CH2, CH3CH), and hydrogen elimination reactions of RN have been investigated at CASSCF/6-311 + G (d, p) level. The single point energies are obtained at MP2/6-311 + G (d, p) and CCSD/6-311 + G (d, p) levels. The intersystem crossing (ISC) of the singlet and triplet potential surface during the RN (R = CH3, CH3CH2) isomerization illustrates clearly how the ground-state reactants (RN)-R-3 (R = CH3, CH3CH2) transform to ground-state products R-1'NH (R'= CH2, CH3CH). The topological analysis of electron density shows that there exist two kind of structure transitional structure (STS) in the whole isomerization: a T-shaped conflict STS appears in the singlet isomeration channel and a bifurcation-type ring structure appears in the triplet isomeration channel. The "atom-molecule bond", which exists in the H-2 elimination channel, shows that two hydrogen atoms eliminate from CH3N as a H-2 molecule.