A quantum chemical comparative study of Epinine and Hordenine

Abstract

Epinine, is an organic compound and natural product that is structurally related to the important neurotransmitters dopamine and epinephrine while Hordenine, is an alkaloid of the phenethylamine class that occurs naturally in a variety of plants. These have nearly similar type of structures so we have done a comparative study of epinine and hordenine with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, thermal and electronic properties of epinine and hordenine. We have plotted frontier orbital HOMO- LUMO surfaces, Molecular electrostatic potential surfaces to explain the reactive nature of epinine and hordenine.