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Ab initio molecular orbital studies of closed shell flavins |
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| Authors: | R. J. Platenkamp M. H. Palmer A. J. W. G. Visser |
| Affiliation: | (1) Center for the Study of the Excited States of Molecules, Huygens Laboratory, University of Leiden, The Netherlands;(2) Department of Chemistry, University of Edinburgh, West Mains Road, EH9 3JJ Edinburgh, Scotland;(3) Department of Biochemistry, Agricultural University, De Dreijen 11, NL-6703 BC Wageningen, The Netherlands;(4) Present address: Kernridge Division, Shell California Production, Inc., 93389 Bakersfield, CA, USA |
| Abstract: | Ab initio calculations with a (7 s 3 p) basis set are performed on uracil, lumazine, alloxazine and various isoalloxazines. The results as total energies and charge distributions are discussed in relation to the biochemical behaviour of the flavins. The calculations correctly predict equilibrium situations in the alloxazine-isoalloxazine system and explain the high affinity for nucleophilic addition at N5 in the flavins. The reduction of flavins and their reoxidation by oxygen are discussed. |
| Keywords: | Ab initio molecular orbital electronic structure flavin isoalloxazine |
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