Chemical modeling is an important branch of chemistry that is critical to the prediction and interpretation of experimental results.  As such, we have incorporated computational modeling across the curriculum with experiments in General Chemistry I, Organic Chemistry I Laboratory, and Physical Chemistry.  In general chemistry the students explore periodic trends in bond length and bond angles for small molecules using <i>ab initio</i> calculations.  In organic chemistry, the students calculate the energy difference between the axial and equatorial orientation of increasingly branched alkyl groups, and observe the overall trend.  They also generate a conformational analysis diagram for different molecules and compare these calculations to that presented in class.  In physical chemistry students learn the basic terminology associated with modern ab initio calculations and compute various properties associated with common physical chemistry laboratory experiments, such as the vibrational frequency of HCl, and the enthalpy of formation of benzoic acid.  In addition, physical chemistry students conduct a group project that incorporates both experimental and computational work, and present their final product in the form of a poster.

Computational modelling across the curriculum: General, organic and physical chemistry

249th National Meeting (2015)

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