Comments on photochromism of 3-(3-pyridyl)sydnone and 4-alkenylsydnones
Wentrup, C., Kvaskoff, D. and Veedu, R.N. (2015) Comments on photochromism of 3-(3-pyridyl)sydnone and 4-alkenylsydnones. Journal of Photochemistry and Photobiology A: Chemistry, 298 . pp. 62-63.
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The blue photochromism of sydnones 1, in particular 3-(3-pyridyl) sydnone 1a, has been ascribed to the formation of nitrosaminoketenes 2 as carriers of the blue color, allegedly supported by CNDO/S-CI and STO-3G calculations. New calculations at TD-B3LYP/6-31+G**, RM06-2X/6-311+ +G(d,p), CAM-B3LYP/6-311++G(d,p), and CASPT2//CASSCF(6,6)/PVDZ levels demonstrate that the nitrosaminoketenes should be yellow and cannot possibly be blue. The sydnone photochromsm is not currently understood, and further experimental and computational investigation is required.
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