DFT geometry analysis of methylpentynol-azide H-bonding arrays to investigate H-bonding potential in regioselective 1,3-DC reactions

This study was focused on the geometries and properties of the structural isomers obtained from a random walk of the methylpentynol-HN3 clusters. A-Hδ+…:B form was applied to represent the isolated hydrogen bond in the HBNs.1 Recently, extensive studies have been performed on the alcohol cluster structures,2 which notably directs researchers' attention towards the clusters of different alcohols.3 The obtained research data on the regioselectivity performance of 1,3-DC reactions have not been reported by using H-bonding array with a topology of the cluster. Here in, regioselectivity has reached by ‘‘silico modeling’’ via hydrogen-bonding networks (HBNs). The calculate method of B3LYP levels with the 6-31G* basis sets were applied to receive all structures’ geometries; and also the energy levels of the methylpentynol (a) as a dipolarophile and azide (b) as 1,3-dipoles, H-bonding arrays (c-e), and the methylpentynol-HN3 clusters (f-m) were calculated and obtained by this method.

Keywords:

H-Bonding Array , Cluster media , DFT/B3LYP/6-31G* method