Length of Soliton Wave in the Excited State in the Cations of Symmetrical Pyridocyanines and Their Carbo and Hetero Analogs |
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Authors: | Kachkovskii A D Kornilov M Yu Shut' D N |
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Institution: | (1) Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmans'ka Vul., 02094 Kyiv, Ukraine;(2) Taras Shevchenko Kyiv National University, 64 Volodymyrs'ka Vul., 01033 Kyiv, Ukraine |
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Abstract: | Quantum-chemical calculations in the AM1 approximation were undertaken for the optimized geometry of the cations of polymethine dyes R+—(CH=CH)
n
—CH=R], where R represents phenyl substituents or pyridinium, pyrylium, and thiopyrylium groups and n = 1-6, in the ground state and for the electron density distribution in the Frank – Condon excited state. It was found that excitation of the molecule by a light quantum leads to a decrease in the length of the charge wave (soliton). It was shown that the length of the soliton depends on the electron-donating character of the terminal groups R and on the length of the conjugated chain, while shortening of the soliton in the thiopyrylocyanines leads to disruption of its symmetry. |
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Keywords: | polymethine dyes excited state quantum-chemical calculations soliton |
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