Basic principles for mechanochemistry

• The mechanochemical internal coordinate (MIC) is determined by two (or more) support atoms, defining the application of force, type and direction of deformation.

• The computational experiment consists of sequential step-by-step deformation of the molecule from an initial stable state to the rupture along the MIC

• The complete space structure optimization is performed at each step. Support MIC atoms are excluded from optimization procedure

• The energy gradient along the MIC defines the force applied