New Method of Analysis of Intermolecular Contacts in the Crystal Structure;pi-Complexes

摘要

A new method for analysis of intermolecular contacts in the crystal structure based on characteristics of the Voronoi-Dirichlet polyhedra (VDP) is considered using metal pi-complexes as examples.The crystal data of the compounds were used to determine the surface area of the VDP faces corresponding to all intermolecular contacts in one pi-complex,the total volume of the pyramids with VDP faces as bases and the nuclei of atoms involved in the intermolecular contacts at the vertices,and the total solid angle at which the "intermolecular" VDP faces are seen from the corresponding nuclei of the molecule.A common linear correlation between the enthalpy of sublimation of pi-complexes and saturated or unsaturated hydrocarbons and the molecular VDP characteristics was elucidated.On the basis of the results,the enthalpies of sublimation were calculated for some iron pi-complexes (for which data on the crystal structure were available) and C_(60) and C_(70) fullerenes.