Electronic structure of some penta-atomic heterocyclic molecules studied by gas-phase HeI and HeII photoelectron spectroscopy |
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| Affiliation: | 1. Department of Psychology, Northumbria University, Newcastle-upon-Tyne, United Kingdom;2. Centre for Cognition and Decision Making, National Research University Higher School of Economics, Moscow, Russian Federation;3. School of Computing and Mathematics, University of Plymouth, United Kingdom;4. School of Psychology, University of Plymouth;5. Division of Cognitive Science, University of Potsdam, Germany |
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| Abstract: | Implications on the electronic structure of changing substituents in a series of four penta-atomic heterocyclic compounds, 2,4-thiazolidinedione, rhodanine, pseudothiohydantoin, thiohydantoin, are investigated by gas-phase u.v. photoelectron spectroscopy. Both HeI and HeII spectra are reported and discussed also on the basis of CNDO/2 calculations. The most important interactions occurring in these molecules are the through-space ones between the π orbitals of functional groups in β position. The HOMO in all the molecules has significant contribution from S 3p orbitals. |
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