Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters
| Parent link: | Physical Chemistry Chemical Physics.— , 1999- Vol. 18, iss. 40.— 2016.— [P. 28040-28051] |
|---|---|
| Collectivité auteur: | |
| Autres auteurs: | , , , , , , , , |
| Résumé: | Title screen In 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. Режим доступа: по договору с организацией-держателем ресурса |
| Publié: |
2016
|
| Sujets: | |
| Accès en ligne: | http://dx.doi.org/10.1039/C6CP03060B |
| Format: | Électronique Chapitre de livre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=651900 |
MARC
| LEADER | 00000naa0a2200000 4500 | ||
|---|---|---|---|
| 001 | 651900 | ||
| 005 | 20250326144719.0 | ||
| 035 | |a (RuTPU)RU\TPU\network\17163 | ||
| 090 | |a 651900 | ||
| 100 | |a 20161125d2016 k||y0rusy50 ba | ||
| 101 | 0 | |a eng | |
| 102 | |a GB | ||
| 135 | |a drcn ---uucaa | ||
| 181 | 0 | |a i | |
| 182 | 0 | |a b | |
| 200 | 1 | |a Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters |f G. V. Baryshnikov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 330 | |a In 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 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Physical Chemistry Chemical Physics |d 1999- | ||
| 463 | |t Vol. 18, iss. 40 |v [P. 28040-28051] |d 2016 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Baryshnikov |b G. V. |g Gleb Vladimirovich | |
| 701 | 1 | |a Valiev |b R. R. |c chemist |c Assistant of Tomsk Polytechnic University |f 1983- |g Rashid Rinatovich |3 (RuTPU)RU\TPU\pers\34114 |9 17654 | |
| 701 | 1 | |a Karaush |b N. N. |g Nataljya Nikolaevna | |
| 701 | 1 | |a Minaeva |b V. A. |g Valentina A. | |
| 701 | 1 | |a Sinelnikov |b A. N. |g Aleksandr Nikolaevich | |
| 701 | 1 | |a Pedersen |b S. K. |g Stephan K. | |
| 701 | 1 | |a Pittelkow |b M. |g Michael | |
| 701 | 1 | |a Minaev |b B. F. |g Boris Filippovich | |
| 701 | 1 | |a Agren |b H. |g Hans | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Институт физики высоких технологий |b Кафедра общей химии и химической технологии |3 (RuTPU)RU\TPU\col\21253 |9 27944 |
| 801 | 2 | |a RU |b 63413507 |c 20161125 |g RCR | |
| 856 | 4 | |u http://dx.doi.org/10.1039/C6CP03060B | |
| 942 | |c CF | ||