caa a22 4500 475760441 CHVBK 20180406123549.0 cr unu---uuuuu 170329e20001001xx s 000 0 eng 10.1007/BF02496332 doi (NATIONALLICENCE)springer-10.1007/BF02496332 Color centers in poly(arylenesulfophthalides) and the ground state of Müller's hydrocarbon molecule [Elektronische Daten] [N. Shishlov, N. Asfandiarov] 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. Kluwer Academic/Plenum Publishers, 2000 biradicals nationallicence Müller's hydrocarbon nationallicence Chichibin's hydrocarbon nationallicence Thiele's hydrocarbon nationallicence quantum-chemical calculations nationallicence semiempirical AM1 and PM3 methods nationallicence electronic spectra nationallicence color centers nationallicence poly(arylenesulfophthalides) nationallicence Shishlov N. Institute of Organic Chemistry, Ufa Research Center of the Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054, Ufa, Russian Federation aut Asfandiarov N. Institute of Molecular and Crystal Physics, Ufa Research Center of the Russian Academy of Sciences, 151 prosp. Oktyabrya, 450075, Ufa, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/10(2000-10-01), 1676-1681 1066-5285 49:10<1676 2000 49 11172 https://doi.org/10.1007/BF02496332 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02496332 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shishlov N. Institute of Organic Chemistry, Ufa Research Center of the Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054, Ufa, Russian Federation aut NATIONALLICENCE 700 1- Asfandiarov N. Institute of Molecular and Crystal Physics, Ufa Research Center of the Russian Academy of Sciences, 151 prosp. Oktyabrya, 450075, Ufa, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/10(2000-10-01), 1676-1681 1066-5285 49:10<1676 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer