  The response of a nanographene sheet to external stresses is considered in
terms of a mechanochemical reaction. The quantum chemical realization of the
approach is based on a coordinate-of-reaction concept for the purpose of
introducing a mechanochemical internal coordinate (MIC) that specifies a
deformational mode. The related force of response is calculated as the energy
gradient along the MIC, while the atomic configuration is optimized over all of
the other coordinates under the MIC constant-pitch elongation. The approach is
applied to the benzene molecule and (5, 5) nanographene. A drastic anisotropy
in the microscopic behavior of both objects under elongation along a MIC has
been observed when the MIC is oriented either along or normally to the C-C
bonds chain. Both the anisotropy and high stiffness of the nanographene
originate at the response of the benzenoid unit to stress.
