Electronic structures of purine bases studied by electrochemical-ESR techniques. Spin distribution in purine anion radical.

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概要

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• We have investigated the ESR spectrum of anion radical of purine generated electrochemically using a helical electrode cell for low-temperature ESR measurements. The assignment of the hfcc was made with the aid of partial deuteration and MO calculations. The most notable observation is that about 45% of the spin density is localized at position 6. This correlates well with the preferential hydrogenation at this position. The McLachlan method reproduces the observed spin distribution well with β<SUB>N9C</SUB>⁄β<SUB>CC</SUB>=1.0 which indicates that the bonding between the nitrogen at 9 and carbons at 4 and 8 have large double bond characters. The INDO-MO calculations based on the two molecular geometries for 9<I>H</I>-purine also agree well with the experimental data. Finally the effect of tautomerism of purine on the spectrum is discussed.

• 公益社団法人 日本化学会の論文

著者

• Watanabe Kohji

  Institute For Chemical Research Kyoto University

• HIROTA Noboru

  Department of Chemistry, Faculty of Science, Kyoto University

• Hirota Noboru

  Department Of Chemistry Faculty Of Science Kyoto University

• Shimizu Yasunori

  Department Of Materials And Life Sciences Faculty Of Science And Technology Sophia University

• Ohya-Nishiguchi Hiroaki

  Department of Chemistry, Faculty of Science, Kyoto University

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