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1,3,4‐Thiadiazolidine‐2,5‐dione: Crystal Structure, Calculation of Aromaticity and Photodecomposition Quantum Yield
Author(s) -
Morsing Thorbjørn J.,
SchauMagnussen Magnus,
Døssing Anders
Publication year - 2015
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.2055
Subject(s) - chemistry , yield (engineering) , decomposition , aromaticity , methanol , molecule , photodissociation , crystal (programming language) , quantum yield , density functional theory , computational chemistry , crystal structure , photochemistry , crystallography , organic chemistry , thermodynamics , physics , quantum mechanics , computer science , fluorescence , programming language
Single crystals of 1,3,4‐thiadiazolidine‐2,5‐dione ( 1 ) have been grown and the X‐ray crystal structure showed the molecule to be planar with sp 2 ‐hybridized nitrogen atoms. Density functional theory calculations of nucleus‐independent chemical shifts profiles show that 1 is non‐aromatic. From actinometry, it was found that continuous photolysis of 1 in methanol at λ = 254 nm resulted in a decomposition with the quantum yield Φ = 0.076(7) mol/Einstein at room temperature.