Crystal structure features of nitro derivatives of methylcytizine and their relationship with second-order nonlinear optical susceptibility

摘要: The crystal packings of mono- (1) and dinitro derivatives (3) methylcytizine are analyzed in terms combined geometric energy approaches based on the evaluation degree molecular deformation (a decrease volume) going from free molecule to crystal. An increase density derivative (1.440 g cm−3 for 1 1.528 3 at 120 K) is associated with an isolated rather than packing density, which almost equal crystals compounds 3. second-order nonlinear optical susceptibility was estimated a charge model, prediction error within 10%, being comparable experimental accuracy. similarity densities enabled detailed comparative analysis eff ect fi eld properties. Both characterized by relatively high susceptibility, higher that urea, commonly accepted standard, factor 10 6.5 3, respectively.