Computational chemistry tools for the study of environmental chemistry problems

O. N. VENTURA; M. E. SEGOVIA; M. P. BADENES; M. KIENINGER; F. BOTTINELLI; K. IRVING

New Developments in Quantum Chemistry

Transworld Research Network

Lugar: Kerala, India; Año: 2009; p. 109 - 164

One of the characteristic trails of our times is that people has become more environmentally conscious. This means not only that they classify domestic garbage and avoid pollution as far as they can, but also that they influence market trends through the vetoing power of well informed (or misinformed) directed consume. As such, environmental considerations did become a permanent issue of modern life unlikely to change much in the future. From a scientific point of view environmental science is of course much older than present popular ecological concern. In particular, environmental chemistry, defined as the study of the sources, reactions, transport, effects, and fates of chemical species in the air, soil, and water environments, and the effect of human activity on these, is a long-standing but ever developing discipline1-3. Environmental Chemistry aims to the global study of all effects, causes and consequences, while the daughter science of Green Chemistry (see, for instance the web site of USEPA, http://www.epa.gov/greenchemistry/index.html) aims specifically to reduce potential pollution and contamination. Environmental Chemistry is a multidisciplinary science which includes atmospheric, aquatic and soil chemistry, and relies on concepts such as contamination, pollution, environmental indicators and the like. Analytical Chemistry is a main pillar of Environmental Chemistry, since mapping the pristine state of natural environments as well as their possible changes rest on sampling and understanding how dilution and interaction of chemicals work in those complex receptors such as air, water and soil are. Our purpose in this chapter is not to review the whole range of physical chemistry applications to environmental chemistry, but the much more reduced field of computational chemistry applications. In that respect it is interesting to mention what is called the Chemical Industry Vision2020 Technology Partnership (Vision2020), which is an industry-led collaborative process to accelerate innovation and technology development in the US chemical industry by leveraging financial resources and technical expertise. Much work has been done in the last ten years to fulfill these aspects at least in part. We will describe in the following a very limited set of cases in which the use of modern computational chemistry affords data which is either experimentally unavailable or of doubtful precision. The general idea is to show that present day computational chemistry can cope with systems of importance in real life.