Green chemistry and computational chemistry: A wealth of promising synergies

Abstract

The green chemistry principles envisage the design of substances and production processes that are benign for human health and the environment, where ‘benign’ refers to the entire life of a substance, from production through usage and to final disposal. The design of new substances entails the design of new molecules, and the design of more benign processes may entail the design of other substances (besides reactants and products) facilitating the process' ‘greenness’, from catalysts to green solvents. Designing molecules with specific properties requires the possibility of predicting their properties before the actual synthesis. Computational chemistry has made molecular design rational by being able to predict the properties of not-yet-synthesized molecules. The results of molecular calculations enable a preliminary selection singling out the promising molecules among a high number of possibilities; only the promising ones are then synthesized and experimentally tested. Synergies between computational chemistry and green chemistry would thus appear a natural outcome. The present work outlines them with reference to the main components of an industrial process and of their potential ‘greening’. The presentation follows a pattern that can be used within educational contexts. The conclusions stress the importance to familiarise students with the variety of possible synergies and the benefits of each of them, within a perspective viewing a ‘knowing each other’ criterion as the main key to nurture true cross-areas attitudes, that will be valuable for the students' future professional activities.