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1H and 13C nuclear magnetic resonance study of 1,3-dipyridylthioureas for chemical shift assignments and conformational analysis

✍ Scribed by L. V. Sudha; D. N. Sathyanarayana; S. Narasimha Bharati

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 588 KB
Volume: 25
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260250603

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✦ Synopsis

A study of molecular conformation by 'H and 13C NMR methods of three 1,Idipyridyl thioureas namely, 1,3-di(2-pyridyl)thiourea (l), 1,3-di(3-pyridyl)thiourea (2), 1-(2-pyridyl)-3-(3-pyridyl)thiourea (3), and also of 1phenyl-3-(2-pyridyl)thiourea ( 4) and 13-diphenylthiourea (5), included for the sake of comparison, was carried out. Evidence was obtained that 3 and 4 exist in solution solely in one form, in an internally hydrogen bonded E,Z conformation, whereas 1, 2 and 5 exist in two (or more) rotamer forms. The data reveal an interesting dynamic exchange phenomenon occurring in 1 between two intramolecularly hydrogen bonded conformers. The 'H and 13C chemical shifts, 'H,'H and 13C,'H coupling constants are reported. The "C and 'H chemical shifts are correlated with the electron densities calculated by the CNDO method.

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