Photoelectron spectroscopy of some thiocyanates,isocyanates and isothiocyanates |
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Authors: | BJM Neijzen CA De Lange |
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Institution: | Chemical Laboratory, Free University, 1083 de Boelelaan, Amsterdam The Netherlands |
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Abstract: | Photoelectron spectra of some thiocyanates (RSCN, R = CH3, C2H5, n-C4H9), isocyanates (RNCO, R = C2H5, n-C4H9) and isothiocyanates (RNCS, R = C2H5, n-C4H9) have been measured, to study interactions between nonbonding and π orbitals, mainly localized on the SCN, NCO or NCS fragments. The spectral interpretation of CH3SCN is based on semiempirical CNDO/S calculations, sum-rule considerations, and intensity differences between He(I) and HE(II) spectra. For the larger molecules, comparison of the spectra is used as an aid in the interpretation. In a number of aromatic isocyanates (o?, m?, p-tolylisocyanate and m?, p-chlorophenylisocyanate), interactions between the isocyanate group and the highest occupied π and σ orbitals of the phenyl ring are studied. Spectra are assigned on the basis of semiempirical INDO/S calculations. |
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