Co mputational study of some s elected ۱,۳ dipolar c ycloaditi on reactions

The ۱ , ۳-dipolar cycloadditions (۱, ۳DC) first lai d out by Huisgen in the ۱۹۶۰s. These reacti ons are the union of a ۱,۳-dipole with a dipolarophile to form a five-memberedhetrocycle ring. S ubstituted pyrazoles are an impor tant class of hetrocycl es. In the p resent work, hardness, electrophili city parameters and thermodynamic calculations are used to predict the stability sequence of regioisomer products in given ۱,۳-dipolar cycloadditions.At the end the chemical potenti al, μ, and global electrophilicity i ndex, Ȧ,are used to predict directi on of charge transfer (CT) and the most fa vorable interaction in given ۱,۳-dipolar cycloa dditions (Fig.۱).

کلیدواژه ها:

۱ ، ۳- dipolar cycl oaddition ، regioselectivity ، density functional theory