Photoelectron spectra of 1,4-dithiin and related compounds |
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Authors: | Francesco P Colonna Giuseppe Distefano Vinicio Galasso |
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Institution: | Laboratorio dei composti del carbonio contenenti eteroatomi e loro applicazioni del C.N.R., Via Tolara di Sotto, 89, Ozzano Emilia, Bologna Italy;Istituto di Chimica dell''Università di Trieste, Piazzale Europa 1, Trieste Italy |
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Abstract: | The photoelectron (He(I)) spectra of 1,4-dithiin (1), 1,4-thiaselenin (2), 1,4-thiatellurin (3) and 4H-thiopyran (4) were assigned by comparison with published spectra of similar compounds and with the help of ab initio and semi-empirical calculations. The proposed orbital sequences for the outermost orbitals are π4, π3, π2, σ for 1, 2 and 3, and π4, π2, σ, π3 for 4. π4 and π3 correspond to the symmetric and antisymmetric combinations, respectively, of the heteroatom lone pairs, while π2 is the antisymmetric combination of the πeth orbitals. |
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