The kinetics of the cis-trans isomerization of 4-anilo-4’-nitrobenzene (disperse orange 1) has been extensively investigated using flash photolysis to gain insight into the underlying mechanisms of isomerization, and the effect of solvent polarity on reaction rates. Here we present a physical chemistry lab exercise, appropriate for use in undergraduate courses, that blends experimental and computational approaches to study the kinetics of disperse orange 1 cis-trans isomerization. In the lab, students will experimentally determine reaction rates, activation energies, and thermodynamic properties, while also investigating the influence of solvent polarity on rates. In the computational portion of the lab, students will use electronic structure calculations to model the reaction pathway for the cis-trans isomerization of disperse orange 1, and gain atomic level insight into how the electronic structure of the molecules influences isomerization mechanisms and subsequent kinetics.

Computational chemistry compliments kinetic experiments on cis-trans isomerization of 4-anilo-4’-nitrobenzene: A blended lab for use in undergraduate chemistry courses

ACS Spring 2022

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