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Note | Regular issue | Vol 68, No. 8, 2006, pp.1705-1708
Published online, 8th June, 2006
DOI: 10.3987/COM-06-10777
A Computational Study on Stabilities of Dihydropterins

Shizuaki Murata* and Sudhir S. Landge

*Graduate School of Environmental Studies, Nagoya University, Chikusa, Nagoya, Aichi 464-8601, Japan

Abstract

Molecular orbital calculation indicated that the potential energy of 7,8-dihydrobiopterin was at least 30 kJ/mol lower than those of other dihydrobiopterin isomers. The instability and reactivity of quinonoid dihydrobiopterin and 5,6-dihydrobiopterin in aqueous solutions were explained not only by energy values but also by orbital figures of LUMOs.