Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine Nina P. Gritsan Elena A. Pritchina Thomas Bally Alexander Yu. Makarov Andrey V. Zibarev 10.1021/jp063977k.s001 https://acs.figshare.com/articles/dataset/Matrix_Isolation_and_Computational_Study_of_the_Photochemistry_of_1_3_2_4_Benzodithiadiazine/3027376 Photolysis of 1,3,2,4-benzodithiadiazine (<b>1</b>) at ambient temperature yields stable 1,2,3-benzodithiazolyl radicals. In order to reveal the mechanism of this unusual transformation, the photochemistry of <b>1</b> was studied in argon matrices using IR and UV−vis spectroscopy. A series of intermediates, including four- and five-membered heterocyclic and <i>o</i>-quinoid acyclic species, were characterized spectroscopically with the help of quantum chemical calculations. With selective irradiation, these intermediates can be mutually interconverted as well as converted back to the starting compound <b>1</b>. 2007-02-08 00:00:00 irradiation quantum chemical calculations radical Computational Study compound species interconverted benzodithiadiazine argon matrices mechanism intermediate BenzodithiadiazinePhotolysi series transformation IR Photochemistry matrix Isolation benzodithiazolyl photochemistry UV heterocyclic ambient temperature yields spectroscopy spectroscopically acyclic 1.