Photoelectron spectroscopy of some thiocyanates, isocyanates and isothiocyanates
作者： B.J.M. Neijzen , C.A. De Lange
DOI: 10.1016/0368-2048(80)80045-4
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摘要: Abstract Photoelectron spectra of some thiocyanates (RSCN, R = CH 3 , C 2 H 5 n-C 4 9 ), isocyanates (RNCO, ) and isothiocyanates (RNCS, have been measured, to study interactions between nonbonding π orbitals, mainly localized on the SCN, NCO or NCS fragments. The spectral interpretation SCN is based semiempirical CNDO/S calculations, sum-rule considerations, intensity differences He(I) HE(II) spectra. For larger molecules, comparison used as an aid in interpretation. In a number aromatic ( o −, m p -tolylisocyanate -chlorophenylisocyanate), isocyanate group highest occupied σ orbitals phenyl ring are studied. Spectra assigned basis INDO/S calculations.
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