Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone: Applications of the Scaled Hypersphere Search Method

Abstract

Abstract New synthetic routes of glycine, the simplest amino acid molecule, have been discovered by theoretical search of ab initio potential energy surfaces. One step reaction of an acetolactone molecule with an ammonia molecule can produce a glycine molecule without byproducts, and its activation energy is only 1.6 kcal·mol−1. Acetolactone can be produced from either carbon dioxide and singlet methylene (CO2 + CH2) or carbon monoxide and formaldehyde (CO + HCHO) with respective activation energies of 3.2 and 36.3 kcal·mol−1.