Determination of the structure of benzonitrile by nuclear magnetic resonance : Analysis of1H and13C spectra of benzonitrile dissolved in isotropic and nematic phase

Abstract

The 1H- and 13C-N.M.R. spectra in isotropic solution have been obtained for benzonitrile and mono 13C benzonitriles. The spectra have been analysed to yield values of chemical shift, H,H and 13C,H coupling constants. 1H N.M.R. spectra of benzonitrile and enriched 13C species of benzonitrile have also been obtained in the nematic phase. From the dipole-dipole coupling constants a molecular structure has been deduced and compared to the microwave substitution structure previously known. The sources of deviations between the results from various methods of structural determination are discussed.