COMPARATIVE-ANALYSIS OF INTRAMOLECULAR PARAMETERS OF NITROCOMPOUNDS -CRYSTALLINE AND GAS PHASES

The results of a study of intramolecular parameters for chemical class es of nitrocompounds in different states of aggregation are collected and analyzed: electron-diffraction experiments and microwave spectrosc opy for the gas phase, and X-ray diffraction (from the Cambridge Bank of X-ray and neutron-diffraction data) for molecules in crystals. Syst ematic analysis of molecular structural parameters for valence bonds a nd angles of the nitrogroups in these compounds shows these properties to be conserved. This allows us to use the calculated geometrical mol ecular parameters of nitrocompounds (obtained theoretically by quantum -chemical schemes) when building models of base (rigid) molecules for constructing elementary cells within different structural classes, wit h the aim of a subsequent computer search for dense packing in the cor responding molecular crystals.