<br/><br/>The Jahn-Teller effect is an interesting phenomenon in structural chemistry that is often taught in undergraduate chemistry courses. Our interests focus on the use of manganese trifluoride as a model compound to investigate the Jahn-Teller effect in instructional settings at the secondary and/or early undergraduate level. Considerable experimental evidence demonstrates that manganese trifluoride possesses C2v symmetry due to the Jahn-Teller effect and experimental Mn-F bond lengths and F-Mn-F bond angles have been reported by Hargittai, et al.  Furthermore, it was shown that quantum chemical calculations were consistent with experimental results. We have adapted the very accurate computational procedures previously described for use in the undergraduate instructional laboratory. The objective of our present effort is to demonstrate the usefulness, in an educational setting, of readily available, easy-to-use, computational software for modeling the Jahn-Teller effect, as it occurs in MnF<sub>3</sub>. We further demonstrate how it can be used to introduce students to molecular modeling and computational chemistry early in their study of chemistry.

Characterizing the Jahn-Teller effect in manganese trifluoride: A molecular modeling approach suitable for early undergraduate and AP high school chemistry students

253rd National Meeting (2017)

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