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of CT band intensity and a slight change in energy of the
transitions, as it is observed for M3M4NP, M5M4NP and
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theoretical model in respect to the MPW1PW91/6-
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8. The correlation between the calculated and exper-
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for absorption spectra in Nujol mull R2Z0.898–0.974,
in n-heptane solution R2Z0.944–0.985, in ethanol
solution R2Z0.930–0.973 and in acetonitrile solution
R2Z0.934–0.977. The best correlation between the
calculated and experimentally observed transition
energies was obtained for the syn form of M5M3NP
in n-heptane solution calculated in B3LYP/6-31G(d,p)
approximation (R2Z0.985) and the worst for anti
form of M3M5NP in Nujol mull, calculated by the
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