Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine
datasetposted on 08.02.2007, 00:00 authored by Nina P. Gritsan, Elena A. Pritchina, Thomas Bally, Alexander Yu. Makarov, Andrey V. Zibarev
Photolysis of 1,3,2,4-benzodithiadiazine (1) at ambient temperature yields stable 1,2,3-benzodithiazolyl radicals. In order to reveal the mechanism of this unusual transformation, the photochemistry of 1 was studied in argon matrices using IR and UV−vis spectroscopy. A series of intermediates, including four- and five-membered heterocyclic and o-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 1.
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irradiationquantum chemical calculationsradicalComputational Studycompoundspeciesinterconvertedbenzodithiadiazineargon matricesmechanismintermediateBenzodithiadiazinePhotolysiseriestransformationIRPhotochemistrymatrix IsolationbenzodithiazolylphotochemistryUVheterocyclicambient temperature yieldsspectroscopyspectroscopicallyacyclic1.