Microplastics present a serious and worsening environmental threat to marine and aquatic ecosystems. Continued monitoring is crucial in assessing the hazards and provenance of plastics. Unfortunately, analytical methods that are...
The conformational isomerism of disubstituted ethanes
is a well-known
concept that is part of every chemistry curriculum. Due to the species’
simplicity, studying the (free) energy difference between the gauche and anti isomers has been the testing
ground of experimental and computational techniques, such as Raman
and IR spectroscopy, quantum chemistry, and atomistic simulations.
While students normally receive formal training in spectroscopic techniques
during their early undergraduate years, computational methods often
receive less attention. In this work, we revisit the conformational
isomerism of 1,2-dichloroethane and 1,2-dibromoethane and design a
hybrid computational and experimental laboratory for our undergraduate
chemistry curriculum with a focus on introducing computational techniques
as a complementary research tool to experimentation. We show how commonly
available Raman spectrometers and atomistic simulations performed
on desktop computers can be combined to study the conformational isomerism
of disubstituted ethanes while discussing the advantages and limitations
of the different approaches.
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