Molecular conformation of di-2-pyridyl sulphide. A dipole moment, 1H nuclear magnetic resonance, and CNDO/2 study
- 1 January 1976
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 11,p. 1234-1238
- https://doi.org/10.1039/p29760001234
Abstract
Di-2-pyridyl sulphide has been prepared and its electric dipole moment measured at 25 and 45°(3.50 D, in benzene solution). The 250 MHz variable temperature pulsed Fourier transform 1H n.m.r. spectrum has been also measured and analysed. Results of theoretical energy calculations (CNDO/2 type)together with the experimental data have been interpreted in terms of molecular solute conformations. It has been found that the molecule prefers a twisted conformation in which the ring planes are rotated ca. 36° out of the CSC plane. A fast interconverson between the three conformers that correspond to the possible relative orientations of the pyridine rings in this structure was found to occur in the solution state.Keywords
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