Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction

Publication date: 1 May 2019Source: Computational and Theoretical Chemistry, Volume 1155Author(s): Masahiro Kawano, Shoichi Koido, Taiki Nakatomi, Yuya Watabe, Toshiyuki TakayanagiAbstractThe mechanisms of CH bond activation in C2H4 by 6,4,2Nb metal atom have been systematically investigated using the automated reaction path search calculation with the mixed-spin Hamiltonian model. It is found that the most stable 4NbC2H2 + H2 products are formed from the 6Nb + C2H4 reactants on the sextet, quartet, and double potential energy surfaces via multiple spin-inversion (intersystem crossing) points, which are mostly associated with hydrogen atom transfer. The spin-inversion mechanisms have been further investigated by analyzing the crossing behaviors of the potential energy profiles with different spin multiplicities. We also discuss the importance of multidimensional effects on the spin-inversion dynamics.Graphical abstract

Source: Computational and Theoretical Chemistry - March 23, 2019 Category: Chemistry Source Type: research