The electronic structure of the bases of cyanine dyes and the barriers of their conformational transformations

Abstract

The equilibrium geometry and electronic transitions of cyanine dyes and their bases and also the barriers to rotation of the terminal groups in the ground and excited states were calculated in the AM1 approximation. It was found that in contrast to the cyanine dyes the bases are closer in electronic structure to conjugated systems of the polyene type. The calculated barriers to rotation are significantly higher in the bases than in the dyes.