Color centers in poly(arylenesulfophthalides) and the ground state of Müller's hydrocarbon molecule |
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| Authors: | N M Shishlov N L Asfandiarov |
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| Institution: | 1. Institute of Organic Chemistry, Ufa Research Center of the Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054, Ufa, Russian Federation
2. Institute of Molecular and Crystal Physics, Ufa Research Center of the Russian Academy of Sciences, 151 prosp. Oktyabrya, 450075, Ufa, Russian Federation
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| Abstract: | Published data on the properties of Müller's hydrocarbon are analyzed. The total energies of several hydrocarbon biradicals withp-phenylene bridges, including Thiele's, Chichibabin's, and Müller's hydrocarbons in the singlet and triplet states were calculated by the AM1 and PM3 semiempirical quantum-chemical methods. Contrary to popular opinion, our calculations revealed that the Müller's hydrocarbon molecule has a triplet rather than singlet ground state. The results obtained make it possible to explain the fact that quinoid color centers do not form in the course of reduction of poly(terphenylsulfophthalide). The calculated parameters of electronic spectra for singlet states of some related biradicals are reported. |
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