caa a22 4500 605511624 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2725-y doi (NATIONALLICENCE)springer-10.1007/s00894-015-2725-y Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory [Elektronische Daten] [Xiaguang Zhang, Wei Shen, Huili Sun, Rongxing He, Ming Li] Two series of carbazole derivatives were designed and studied that could potentially be used in polymer light-emitting diodes (PLEDs) as host molecules. These carbazole-based host molecules incorporated substituents with C or Si at their centers at the 3- and 6-positions on the carbazole moiety. Density functional theory calculations were performed to investigate the influence of the substituent on energy and charge transfer, and to predict whether each molecule could act as an effective host material in PLEDs. The results show that, for the series in which the carbazole moiety is linked to the substituent via the central C/Si atom ("cbz-sub series”), triplet-state electron transitions and triplet excitons arise from the carbazole moiety. Members of the cbz-sub series also exhibited higher triplet energies (E T) than the series in which the carbazole moiety is linked to the C/Si-centered substituent via an extra phenyl group ("cbz-ph-sub series”). Moreover, members of the cbz-sub series presented strong molecular orbital interactions and suitable singlet and triplet energy differences (ΔE ST). Further investigations showed that, in each series, the presence of an Si atom was more likely to inhibit charge and exciton delocalization, and inserting a methyl or tert-butyl group at the 2- and 7-position, respectively, of the carbazole moiety in the cbz-ph-sub molecules improved their E T values and led to clear intramolecular charge-transfer character. A comparison of the energies of host and guest molecules showed that all of the molecules designed in this work are suitable for use with blue-light guest materials. Graphical Abstract Density functional theory calculations were performed to investigate the influence of the substituent on energy and charge transfer in carbazole derivatives (cbz-sub), and to predict the applicability of these derivatives as host materials in polymer light-emitting diodes (PLEDs). Comparison of the energies and analysis of the charge transfer between host and guest molecules showed that all of the designed molecules are suitable for use with blue-light guest materials. Results also showed that good PLED performance can be expected when Si is the central atom of the substituent in a cbz-sub host molecule used in combination with a blue-light guest material. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory calculations nationallicence Two series of carbazole-derivative host materials nationallicence C and Si substituents nationallicence Blue phosphorescent polymer light-emitting diode nationallicence Zhang Xiaguang School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut Shen Wei School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut Sun Huili School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut He Rongxing School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut Li Ming School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-13 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2725-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2725-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Xiaguang School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut NATIONALLICENCE 700 1- Shen Wei School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut NATIONALLICENCE 700 1- Sun Huili School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut NATIONALLICENCE 700 1- He Rongxing School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut NATIONALLICENCE 700 1- Li Ming School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-13 1610-2940 21:7<1 2015 21 894