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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 3
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Original Articles

E.S.R. and ENDOR studies of X-irradiated 1-phenyl-3-thiosemicarbazide single crystals

Pages 833-842 | Received 26 Jul 1976, Published online: 22 Aug 2006
 

Abstract

By means of E.S.R. and ENDOR spectroscopy, a radical identified as C5H6NNHCSNH2 has been studied in X-irradiated single crystals of 1-phenyl-3-thiosemicarbazide, C6H5NHNHCSNH2. The unpaired electron interacts with one nitrogen and three hydrogen nuclei. The nitrogen interaction, studied with E.S.R., has the principal values A 1=76·2±8 MHz; A 2=10·0±8 MHz; A 3=0·0±8 MHz, and is characteristic of a π-type radical with 50 per cent of the spin density localized in a nitrogen 2p orbital. The three hydrogen interactions, studied with ENDOR, have the principal values

These interactions are of the CH α-type and arise from hydrogen atoms on the phenyl ring. The remaining spin density is distributed on the phenyl ring with virtually the same amount in each of the three different carbon 2pπ orbitals.

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