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Abstract
AM1 semiempirical molecular orbital calculations were performed on perylenetetracarboxylic diimide derivatives and their analogs where N is replaced by O, S and B atoms. Some alkyl substituents (R) attached to the N atom were also included in the calculations. Molecular orbital (MOs), eigenvalues and electron density distribution are reported and discussed. The main conclusion is that the MO frontier region is formed by orbitals located on the perylene skeleton. It is also found that the various R have little influence on the frontier MO region. It is inferred that the electronic spectra of these dyes would not be affected by alkyl substitutions, and this is illustrated with experimental visible spectra.
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