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The structure of 1,6,6aλ 4 ‐trithiapentalene and substituted 1,6,6aλ 4 ‐trithiapentalenes studied by means of NMR spectroscopy
Author(s) -
Pedersen Carl Th.,
Schaumburg Kjeld
Publication year - 1974
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270061108
Subject(s) - chemistry , naphthalene , nmr spectra database , spectral line , carbon 13 nmr satellite , bicyclic molecule , coupling constant , nuclear magnetic resonance spectroscopy , relaxation (psychology) , crystallography , chemical shift , phosphorus 31 nmr spectroscopy , carbon 13 nmr , spectroscopy , character (mathematics) , stereochemistry , fluorine 19 nmr , organic chemistry , physics , psychology , social psychology , geometry , mathematics , particle physics , quantum mechanics , astronomy
13 C NMR spectra of unsubstituted 1,6,6aλ 4 ‐trithiapentalene and a series of methyl and phenyl substituted 1,6,6aλ 4 ‐trithiapentalenes have been recorded. The spectra have been assigned by comparison with 1 H NMR data based on coupling constants from undecoupled spectra. From the chemical shift of C‐3a it is concluded that the double bond character of the C‐3a—S‐6a is low. The relaxation times for C‐2 and C‐3 only show small differences; this seems not to be in favour of a fast interconversion between two thiocarbonyl forms. The NMR data obtained seem thus to be in accordance with a bicyclic naphthalene‐like structure with ten delocalised π‐electrons.