Engaging Computational Chemistry Modules for Introductory Chemistry Students

Computational activities provide an interactive and enriching environment to excite student interest in chemistry. Such activities have a high impact on student learning in chemistry and engage students with computational techniques and skills that transcend disciplinary boundaries. Wolfram language provides various functions to explore molecular structure and chemical bonding for molecules. This work will provide a short overview of these functionalities through two modules that can be implemented free of cost using the Wolfram language. The first module describes the design and implementation of a Wolfram language function to determine if a provided chemical reaction is isodesmic. This function takes a chemical reaction object as input and returns True if the balanced reaction is isodesmic and False otherwise. The concept of conformers is a pivotal idea in chemistry, yet many students find it particularly challenging to grasp. We provide an activity that utilizes Wolfram language functions to explore conformations of a molecule and calculate energies of various conformations using a force field. These modules are accessible for a typical undergraduate curriculum and can be adapted to suit various pedagogical goals.