ABSTRACT
This chapter is devoted to the presentation of the spin mechanochemistry of nanographenes highlighting the origin and exhibition of peculiar spin effects, which have a direct relation to the empirical picture of the graphene behavior under mechanical loading. Graphene deformation has two faces: physical—mechanical resistance, stretching, failure, and rupture—and chemical—mechanochemistry of dangling bonds as well as of stretched and broken chemicals. The quantum chemical realization of the quantum mechanochemical reaction coordinate approach is based on the coordinate-of-reaction concept, thus introducing a mechanochemical internal coordinate that specifies the deformational mode. The mechanochemical reaction approach provides getting the atomic structure of the loaded body at any stage of the deformation, including bond scission and post-breaking relaxation. Microscopically the graphene deformation is a complicated topological mechanochemical reaction greatly affecting the spin correlation of pZ electrons. Mechanochemical reaction computations revealed that a high stiffness of the graphene body is provided by that one of the benzenoid units.
