The electronic structure of heteroaromatic molecules; non-empirical calculations and photoelectron spectra for the isomeric-thiazoles and -thiadiazoles |
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Authors: | Michael H Palmer Robert H Findlay JNeil A Ridyard Andrew Barrie Peter Swift |
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Institution: | Department of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ Scotland;Perkin-Elmer Ltd., BeaconsfieldEngland;A.E.I. Scientific Apparatus Ltd., ManchesterEngland |
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Abstract: | The He(I) and MgKα photoelectron spectra are reported for the isomeric thiazoles, and He(I) spectra for the isomeric-thiadiazoles. Marked fine structure is apparent on some of the spectra. Comparison with the earlier spectra for thiophen and the azoles, and with ab initio calculations for the seven compounds, has led to assignment of the spectra. The calculations suggest that 1,3,4-thiadiazole is less aromatic than the other title compounds. As expected, the role of the 3ds orbitals is found to be that of polarisation functions for all of the compounds, but inclusion of these orbitals leads to much better agreement with the observed dipole moments, both in magnitude and direction. |
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Keywords: | Present address E M I Ltd |
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