CNDO and INDO calculations of the magnetic circular dichroism of several purine dervatives.
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概要
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Calculations of the magnetic circular dichroism(MCD) of methylpurines and methyladenines were carried out not only by the CNDO/S-CI procedure, but also by the INDO/S-CI procedure. The CNDO/S-CI procedure correctly predicted the signs and magnitudes of the MCD spectra of 1-, 3-, and 7-methylpurines and of 9-methyladenine which cannot be improved by the parameter adjustment. On the other hand, the signs of the MCD spectra and transition energies of all these purine derivatives were clearly explained by the INDO/S-CI procedure.
- 公益社団法人 日本化学会の論文
著者
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Hatano Masahiro
Chemical Research Institure Of Non-aqueous Solutions Tohoku University
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Kaito Akira
Chemical Research Institute of Non-aqueous Solutions, Tohoku University
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