Quantum mechanics studies of the tautomers of diacetylformoin, an important maillard product and odorantHattotuwagama, C.K., Drew, M.G.B. and Nursten, H.E. (2006) Quantum mechanics studies of the tautomers of diacetylformoin, an important maillard product and odorant. Journal of Molecular Structure-Theochem, 775 (1-3). pp. 67-76. ISSN 0166-1280 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1016/j.theochem.2006.08.014 Abstract/SummaryDiacetylformoin (3,4-dihydroxy-3-hexene-2,5-dione) has 16 tautomers, many with several possible conformations and all have been geometry optimised using quantum mechanics at the HF/6-31+G* level. Eleven structures have been identified with energies within 10 kcal mol(-1) of the minimum energy structure. Of these eight are acyclic and three cyclic. Calculations of NMR spectra have clarified the identity of the acyclic and cyclic structures found experimentally. The mechanism for cyclisation has been investigated and transition states obtained. The lowest energy reaction path requires the loss and gain of a proton during cyclisation. (c) 2006 Elsevier B.V. All rights reserved.
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