yields of diarylethenes [12,13]. The potential of organic dyes and
their intermediates to adversely impact human health and the environment has moved toxicological considerations to the forefront of
their molecular design [14].
Mass spectrometry plays pivotal role in the structural characterization of organic molecules [15]. In conjunction with mass
spectrometric analysis [16,17], computational quantum chemistry
can provide additional information about the atoms and bonds,
which can be used successfully in an interpretation of experimental
results [18].