| 000 | 03565nlm1a2200409 4500 | ||
|---|---|---|---|
| 001 | 651900 | ||
| 005 | 20231030041117.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\17163 | ||
| 090 | _a651900 | ||
| 100 | _a20161125a2016 k y0engy50 ba | ||
| 101 | 0 |
_aeng _deng |
|
| 102 | _aGB | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aBenzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters _fG. V. Baryshnikov [et al.] |
|
| 203 |
_aText _celectronic |
||
| 300 | _aTitle screen | ||
| 330 | _aIn the present work, we studied the synergetic effect of benzoannelation and NH/O-substitution for enhancing the absorption intensity in a series of novel designed benzoannelated aza- and oxa[8]circulenes. Semi-empirical estimations of the fluorescence rate constants allowed us to determine the most promising fluorophores among all the possible benzoannelated aza-, oxa- and mixed azaoza[8]circulenes. Among them, para-dibenzoannelated [8]circulenes demonstrated the most intense light absorption and emission due to the prevailing role of the linear acene chromophore. Calculated φfl values are in complete agreement with experimental data for a number of already synthesized circulenes. Thus, we believe that the most promising circulenes designed in this study can demonstrate an intensive fluorescence in the case of their successful synthesis, which in turn could be extremely useful for the fabrication of future blue OLEDs. Special attention is devoted to the aromaticity features and peculiarities of the absorption spectra for the two highly-symmetrical (D4h ground state symmetry) π-isoelectronic species as well as the so-called tetrabenzotetraaza[8]circulene and tetrabenzotetraoxa[8]circulene molecules. Both of them are characterized by rich electronic spectra, which can be assigned only by taking into account the vibronic coarse structure of the first electronic absorption band; the 0-1 and 0-2 transitions were found to be active in the absorption spectrum in complete agreement with experimental data obtained for both energy and intensity. The corresponding promotive vibrational modes have been determined and their vibronic activity estimated using the Franck-Condon approximation. | ||
| 333 | _aРежим доступа: по договору с организацией-держателем ресурса | ||
| 461 |
_tPhysical Chemistry Chemical Physics _d1999- |
||
| 463 |
_tVol. 18, iss. 40 _v[P. 28040-28051] _d2016 |
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| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aтруды учёных ТПУ | |
| 701 | 1 |
_aBaryshnikov _bG. V. _gGleb Vladimirovich |
|
| 701 | 1 |
_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114 |
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| 701 | 1 |
_aKaraush _bN. N. _gNataljya Nikolaevna |
|
| 701 | 1 |
_aMinaeva _bV. A. _gValentina A. |
|
| 701 | 1 |
_aSinelnikov _bA. N. _gAleksandr Nikolaevich |
|
| 701 | 1 |
_aPedersen _bS. K. _gStephan K. |
|
| 701 | 1 |
_aPittelkow _bM. _gMichael |
|
| 701 | 1 |
_aMinaev _bB. F. _gBoris Filippovich |
|
| 701 | 1 |
_aAgren _bH. _gHans |
|
| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет (ТПУ) _bИнститут физики высоких технологий (ИФВТ) _bКафедра общей химии и химической технологии (ОХХТ) _h7617 _2stltpush _3(RuTPU)RU\TPU\col\21253 |
| 801 | 2 |
_aRU _b63413507 _c20161125 _gRCR |
|
| 856 | 4 | _uhttp://dx.doi.org/10.1039/C6CP03060B | |
| 942 | _cCF | ||