E-resources
Peer reviewed
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Cox, Jordan M.; Walton, Ian M.; Benedict, Jason B.
Journal of materials chemistry. C, Materials for optical and electronic devices, 01/2016, Volume: 4, Issue: 18Journal Article
The relative stability and accessibility of atropisomers plays a prominent role in the efficacy of diarylethene-based photochromic materials. Herein, DFT methods, using the ωB97XD functional and a 6-31G(d) basis, are employed to determine the local energetic minima and maxima which describe the rotation of a thiophene group in derivatives of 9,10-bis(2-methyl-5-pheylthiophen-3-yl)phenanthrene-2,7-dicarboxylic acid, a photochromic linker molecule which exhibits atropisomer-formation-related fatigue when incorporated into a metal–organic framework. Results of these potential energy surface mapping calculations as well as their applications to atropisomer separability are discussed.
