Fig. 2From: Regioselectivity of 1,3-dipolar cycloadditions and antimicrobial activity of isoxazoline, pyrrolo[3,4-d]isoxazole-4,6-diones, pyrazolo[3,4-d]pyridazines and pyrazolo[1,5-a]pyrimidinesFMO interactions in 13DC and the HOMO, LUMO, gap energy (HOMO–LUMO) and interaction separation energies (HOMO–LUMO) (eV) are calculated at B3LYP/6-311 ++G**. Values given in red color are for distortion structure 3DBack to article page