Abstract

FERREIRA, João E. V. et al. An interdisciplinary study on monosubstituted benzene involving computation, statistics and chemistry. Educ. quím [online]. 2014, vol.25, n.4, pp.418-424. ISSN 0187-893X.

Computation and statistics have given a great contribution to chemical research and education because both sciences make possible to deal with many different types of information about atoms and molecules. This paper describes the use of computation and statistics to study 20 different groups in monosubstituted benzene. Firstly, compounds had their geometries optimized and molecular descriptors were computed. Then, two exploratory methods, principal component analysis and hierarchical cluster analysis, were employed to classify these groups according to their activating and deactivating effects on rate of electrophilic aromatic substitution reactions. The pedagogical objective is to show an interdisciplinary application in organic chemistry and motivate students and teachers to apply this strategy in the classroom.

Keywords : graduate education; interdisciplinary; computer-based learning; statistics; chemometrics.

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