Quantum chemical exercise linking computational chemistry to general chemistry topics

Abstract

Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments calculated from ab-initio means, experimentally validated/disqualified their miscibility predictions, and used molecular models to visualize intermolecular attraction forces between various compounds. Student responses in pre-/post-exercise assessments show evidence of student learning. Responses in pre-/post-exercise surveys showed an increase in student understanding of basic concepts and of the importance of quantum mechanics in common general chemistry topics.

Keywords

• computational chemistry
• first year undergraduate/general
• hydrogen bonding
• lewis structures
• molecular modeling
• noncovalent interactions
• physical chemistry
• problem solving/decision making
• quantum chemistry
• theoretical chemistry