One of the key objectives of green chemistry is the design of environmentally benign substances. The design of new substances with specific properties relies on the knowledge of the properties of their molecules, which are investigated with the methods of theoretical chemistry. Therefore, cross-disciplinarity between the two areas is important, both in chemistry practice and for the educational level. The current work explores ways of attracting students’ attention to the challenges of molecular design, through an overview of the issues that are relevant to the chemical industry.

Introduction

The term “Green Chemistry”, as adopted by the IUPAC Working Party ‘Synthetic Pathways and Processes on Green Chemistry’, is defined as “the invention, design and application of chemical products and processes to reduce or to eliminate the use and generation of hazardous substances”. ‘Design’ is thus one of the key concepts and the design of environmentally-benign substances has a key role. The design of a new substance requires reliable predictions of its properties. The properties of a substance depend on the properties of its molecules. The more we know about the properties of molecules, the more we can understand the behaviour of substances and predict the properties of molecules and substances that have not yet been synthesised. The most refined tools for knowing the properties of molecules are those provided by quantum chemistry and realised through computational chemistry. It would appear obvious to infer that interfaces between green chemistry and theoretical/computational chemistry are important both in chemistry practice and at educational level. The latter would imply the incorporation of information about green chemistry into theoretical chemistry courses and about quantum chemistry into green chemistry courses. The information to be incorporated does not need to reach high levels of specialisation, as the objective is that of building a viable background for professional interactions between theoretical chemists and specialists working on the design of new environmentally-benign substances; in this perspective, theoretical chemists can provide information about molecules of interest to experts working on substance design for the industry, while the latter experts can pose challenging research questions to theoretical chemists. The realization pathways of the envisaged incorporation of information are largely to be explored. Descriptions of in-class practical implementations are not yet available. Even the incorporation of information on computer-aided substance-design into the chemistry engineering curriculum is not always finalised, for a variety of reasons; as Gani [1] noted in 2015, “Despite the early enthusiasm and substantial effort, there is a general feeling in the chemical engineering community at this time that research activities on chemical product design have been flagging and that there is no consensus on what needs to be emphasized in teaching”. He identifies the fact that “the issues in chemical product design are multidisciplinary in nature” [۱] as the main challenge. Providing information across disciplines and specialisation areas at both education and training levels has the potential to contribute to address this challenge. The current work proposes to highlight some threads that can be utilised to inform students about the challenges of the design of environmentally-benign substances as required by the industry.