DFT STUDIES ON ELECTROCYCLIZATION OF FULGIDES AND ITS HETEROSUBSTITUTED ANALOGUES

ΔE and ΔG of the electrocyclization reaction for three series of heterosubstituted fulgides derivatives are compared at B3LYP/6-31G** level of theory.Natural bond orbital NBO analysis were carried out for estimation LUMO–HOMO energy gaps and charge distribution on open form (1X) and closed-ringisomer (2X) of fulgides derivatives. These results show electrocyclization is more favorable for 2,5- dimethyl-3-furylfulgide and then for their sulfursubstituted analogues. Nitrogen substituted derivatives has less tendency for electrocyclization reaction.