Electronic structure and spectra of organic molecules: Part XII. tautomerism in thiopurines |
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| Affiliation: | 1. Pulmonary, Critical Care, Sleep and Allergy Division, University of Nebraska Medical Center, Omaha, NE, 68198;2. VA Nebraska-Western Iowa Health Care System, Omaha, NE, 68105;3. Division of Biomedical Sciences, School of Medicine, University of California Riverside, Riverside, CA, 92521;4. Nebraska Center for the Prevention of Obesity Diseases, Department of Nutrition and Health Sciences, University of Nebraska-Lincoln, Lincoln, NE, 68588;5. Department of Pathology and Microbiology, University of Nebraska Medical Center, Omaha, NE, 68198;6. Department of Biostatistics, College of Public Health, University of Nebraska Medical Center, Omaha, NE, 68198 |
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| Abstract: | Tautomerism of thiopurines is discussed with regard to their electronic absorption spectra. The spectra are interpreted by means of the Pariser-Parr-Pople-type of calculations.Although the calculations are of a limited significance, they indicate that neutral thiopurines exist in the thione form and that the -SCH3 group has weaker electron donor properties than the -S− substituent, in agreement with spectroscopic evidence. |
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