Alternative trajectories of electron density to plot the atomic connectivity graph in the region of nondirectional interactions

Аннотация

Model supramolecular associates possessing nondirectional intermolecular interactions were investigated in order to demonstrate the opportunity of plotting of an atomic connectivity graph based on trajectories of Hessian eigenvector of electron density corresponding to the largest eigenvalue. Such trajectories are a reasonable alternative to the gradient bond paths in the case of proximity of the latter to the T-shaped form upon the presence of parallel surface of the zero-flux of electron density in the neighborhood of gradient-based trajectory.