Abstract
CNDO calculations of the MCD spectra of 7- and 9-methyladenine have been carried out in two approximations. A minor modification of the CNDO/S method of Jaffé and coworkers shows an improvement over Jaffé's parameterization with respect to band separations and the signs of the MCDB terms, but is not applicable ton→ π* transitions.
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For Part XXXI see Engelbrecht, J. P., Anderson,G. D., Linder, R. E., Barth, G., Bunnenberg, E., Djerassi, C., Seamans,L., Moscowitz,A.:Spectrochim. Acta, in press.
On leave from the Institute of Chemistry, Hebrew University, Jerusalem, Israel.
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Linder, R.E., Weiler-Feilchenfeld, H., Barth, G. et al. Magnetic circular dichroism studies XXXII. Theoret. Chim. Acta 36, 135–143 (1974). https://doi.org/10.1007/BF00554345
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DOI: https://doi.org/10.1007/BF00554345