The teaching of descriptive inorganic chemistry poses significant challenges in that the main theoretical concepts available - electronegativity, atomic/ionic radii, redox potentials, etc. - provide only a limited rationale of the vast collection of reactions that constitute the subject. In two recent papers,1,2we have shown that organic-style arrow-pushing can rationalize a large part of main-group reaction chemistry. Here we shall focus on DFT calculations, employing off-the-shelf software and desktop computers, as a tool for further quantifying the descriptive inorganic curriculum. The utility of such calculations may be seen in the context of an oxygen atom transfer (OAT) reaction such as the following, the industrial synthesis of thionyl chloride:SO3 + SCl2 ? SO2 + SOCl2Does the process involve a direct SN2-like OAT?Or, is an oxo-bridged intermediate involved, as shown below?Arrow-pushing alone does not provide an answer; DFT calculations, however, strongly favor the direct SN2-like pathway. Such research-oriented exercises clearly promote a more active, paticipatory atmosphere in a descriptive inorganic course; their relevance, however, extends beyond the undergraduate curriculum. Inorganic chemistry abounds with small-scale research problems that ambitious high-school students, high-school teachers, hobbyists and retirees with an interest in chemistry can pursue. DFT calculations applied to simple inorganic chemistry thus have considerable potential as citizen science.1. Berg, S.; Ghosh, A. J. Chem. Educ. 2011  , 88, 1663�1666.2. Berg, S.; Ghosh, A. J. Chem. Educ. 2013  , 90, 1446-1451.

DFT calculations in descriptive inorganic chemistry: From active learning to citizen science

248th National Meeting (2014)

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