Abstract

The effects of substituents upon the transition energies and transition moment directions of adenine and guanine and their methyl-substituted derivatives are discussed. The CNDO/OPTIC-2 method with a large number of interacting configurations has been used for calculating spectroscopic properties of these compounds. The calculated results are compared with the experimentally obtained average transition moment directions of the adenine and guanine chromophores. It is shown that despite a significant difference in the CI contributions the pattern of transition monopoles is very similar for every transition within the group with the same chromophore

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