Hydrogen bonding topology properties of methylpentynol and pargyline interaction with azide by DFT calculations

The hydrogen bond strength and geometry is influenced by hydrogen acceptors.1 Furthermore, the molecular environments and atoms hybridation are effective on the hydrogen bonding capabilities.2 Recent studies of the hydrogen bonding are focused on water, alcohols, and homologues of them; which can form lots of attractive arrays.3 In this study, methylpentynol and pargyline were chosen as hydrogen bond donor with different hydrogen acceptors (oxygen and nitrogen). However, in the case of pargyline, which hydrogen acceptor is nitrogen, the molecule is a third-degree amine. So, to have fairly matched conditions, analogue of pargyline with hydrogen instead methyl group was investigated too. Analyses of these data can help researchers to make more targeted reactions, for example regiochemical outcome on the 1,3-DC reactions is one of those assistance. All structures’ geometries were optimized by DFT/B3LYP/6-31G* method.

کلیدواژه ها:

H-Bonding Array ، Hydrogen bond ، DFT/B3LYP/6-31G* method