caa a22 4500 605512981 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2761-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2761-7 Jin Ruifa Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, China aut Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells [Elektronische Daten] [Ruifa Jin] A series of star-shaped 1,3,5-triazine derivatives for intended application in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs) were investigated theoretically to explore their optical, electronic, and charge-transport properties. Analysis of their frontier molecular orbitals (FMOs) indicated that vertical electronic transitions associated with absorption and emission by these derivatives can be characterized as intramolecular charge-transfer (ICT) processes. The calculated results show that the optical, electronic, and charge-transport properties of the derivatives are influenced by the end groups and π-bridges present. Our results suggest that the molecules under investigation could serve as donor materials in OSCs and/or luminescent materials in OLEDs. In addition, all of the molecules are expected to be promising candidates for hole- and electron-transport materials. Based on our results, we were able to propose a rational method of designing multifunctional materials for application in OLEDs and OSCs. Graphical abstract A series of multifunctional star-shaped small molecules were investigated as charge-transport and luminescent materials for OLEDs as well as charge-transport and donor materials for OSCs. Springer-Verlag Berlin Heidelberg, 2015 Star-shaped molecules nationallicence 1,3,5-Triazine derivatives nationallicence Electronic and optical properties nationallicence Charge-transport property nationallicence Organic electronics nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2761-7 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/s00894-015-2761-7 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Jin Ruifa Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894