Calculation of conformational equilibrium of biscarbocyanines from their absorption spectra
Tóm tắt
On the basis of the general characteristics of the interaction of two chromophores bound to the same molecule, we propose a method for calculating the conformer ratio from the absorption spectra of biscarbocyanines. The probability that the polymethine chain takes on a specific conformation may be calculated from the absorption spectral data of the investigated biscyanine, its analog with a fixed structure, and the result of construction of graphic models of the proposed conformers. All other conditions being equal, the factor deciding the conformational equilibrium is the effective volume of the atoms or the atomic groups in the 1 and 3 positions of the terminal heterocyclic nucleus. In the NH-biscyanine series, derivatives of the same azole, such a factor is the repulsion of like-charged chromophores (maximum in conformers with close chromophores and minimum in conformers with distant chromophores).
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