DF T study o f the ۱, ۳ dipolar cy cloaditio n reactions between alkyne a nd diazo compounds

Cycloaddition reactions are o ne of the most important process es in organic chemistry with both synthetic and mechanistic interest. ۱, ۳-dipolar cycloadditions (۱, ۳DC) reactions are the union of a ۱,۳- dipole with a dipolaro phile to f orm a five-membered hetrocycle ring. Substituted pyrazoles are an important c lass of het rocycles an d have a ra nge of biol ogical activities. They are widely used as anti-bacteria [۱],anti-diabetic [۲] and anti-cancer [۳]. One of the important methods for pyrazole synthesis is the ۱,۳-dip olar cycloaddition between a diazo compound and alkyne . In the present work, the chemi cal potential, μ, and g lobal electr ophilicity index, Ȧ, are used to pr edict direction of charge transfer ( CT) and the most favorable interaction in given ۱,۳-dipolar cycloadditio ns (Fig.۱).

کلیدواژه ها:

۱ ، ۳ dipolar reactions ، electrophilicity power ، chemical potential ، density functional theory