Computational chemistry and green chemistry: Familiarizing chemistry students with the modes and benefits of promising synergies

Because of its nature as the science of substances, chemistry is bound to play major roles in the pursuit of sustainable development. Green chemistry outlines the framework of this role and its 12 principles express objectives simultaneously constituting implementation guidelines. Tackling the challenges posed by the pursuit of sustainability is likely to become an increasingly permeating component of chemists' professional activities, and future chemists need to be adequately prepared for it. The principles of green chemistry entail the design of substances and processes that are inherently benign to human health and to the environment (benign-by-design concept). Computational chemistry constitutes a major resource for the design of molecules having desired properties. However, students' exposure to the potentialities and practices of this type of cross area synergies remains largely inadequate. The paper discusses the importance of adequate exposure and outlines possible routes to facilitate it in a student-friendly and constructive way.