Building a Torsional Potential between Thiophene Rings to Illustrate the Basics of Molecular Modeling

Modeling an inter-ring torsional profile of a simple
2,2′-bithiophene
molecule has been used to illustrate the main concepts associated
with basic molecular modeling within an introductory course in a master’s
degree on computational modeling. The methodology proposed in the
activity has been used to guide and train the student along the classical
and quantum model concepts visited along the main subject. The common
thread that links the different concepts being learned is based on
the deficiencies that usual force fields present in the right description
of the torsional profiles. The students have learned how to obtain
and implement the torsional profile of 2,2′-bithiophene to
obtain the correct conformer population distribution and compare it
to the distribution obtained using a predetermined classical force
field. On the basis of the results obtained along the implementation
of this activity and the student surveys, we conclude that this lab
activity was successful as a complement to help students to understand
the basic concepts of molecular modeling.