1, 3, 4‐Thiadiazolidine‐2, 5‐dione: Crystal Structure, Calculation of Aromaticity and Photodecomposition Quantum Yield. (21st May 2014)

• Record Type: Journal Article
• Authors: Morsing, Thorbjørn J.; Schau‐Magnussen, Magnus; Døssing, Anders
• Is Part Of: Journal of heterocyclic chemistry. Volume 52:Number 2(2015)
• Page Start: 392
• Page End: 396
• Publication Date: 2014-05-21
• Subjects: Heterocyclic compounds -- Periodicals; 547.59
• DOI: 10.1002/jhet.2055
• Languages: English
• ISSNs: 0022-152X

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Single crystals of 1, 3, 4‐thiadiazolidine‐2, 5‐dione (<bold>1</bold>) have been grown and the X‐ray crystal structure showed the molecule to be planar with sp²‐hybridized nitrogen atoms. Density functional theory calculations of nucleus‐independent chemical shifts profiles show that <bold>1</bold> is non‐aromatic. From actinometry, it was found that continuous <named-content content-type="reactionType" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">photolysis</named-content> of <bold>1</bold> in methanol at <italic>λ</italic> = 254 nm resulted in a decomposition with the quantum yield <italic>Φ</italic> = 0.076(7) mol/Einstein at room temperature.</p> </abstract>