title: Effect of the phenoxy groups on PDIB and its derivatives.
abstract: The anisotropic hole and electron mobilities in N,N'-3,4,9,10-perylenediimide-1,7-phenoxy (PDIB-2OPh) and N,N'-3,4,9,10-perylenediimide (PDIB) were theoretically predicted using the Marcus-Hush theory. The substituent effect of phenoxy on their mobility rates, absorption spectra, electron affinities, and ionization potentials was explored. By comparing the simulated hole mobility in PDIB and PDIB-2OPh, it is found that the phenoxy rings act as spacers between adjacent stacking columns in the phenoxy-substituted derivatives. The increasement of the number of benzene oxygen groups leads to the absorption spectra red-shift of these molecular systems. This coincides with their change tendency of the adiabatic ionization potentials, vertical ionization potentials. However, the calculated adiabatic electron affinities and vertical electron affinities of N,N'-butyl-3,4,9,10-perylenediimide-1,6,7,12-phenoxy (PDIB-4OPh) are larger than those of PDIB;OPh. The steric effect in PDIB-4OPh is expected to cause space reversal and thus to changes in the properties of the molecule.
authors.affiliation: Department of Physics, Liaoning University, Shenyang 110000, China.|Liaoning Key Laboratory of Semiconductor Light Emitting and Photocatalytic Materials, Liaoning University, Shenyang 110036, PR China.
authors.forename: Peng
authors.initials: P
authors.lastname: Song
authors.affiliation: Department of Physics, Liaoning University, Shenyang 110000, China.
authors.forename: Baijie
authors.initials: B
authors.lastname: Guan
authors.affiliation: Department of Physics, Liaoning University, Shenyang 110000, China.
authors.forename: Qiao
authors.initials: Q
authors.lastname: Zhou
authors.affiliation: Institute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China.
authors.forename: Meiyu
authors.initials: M
authors.lastname: Zhao
authors.affiliation: School of Physics and Materials Engineering, Dalian National University, Dalian 116600, China.
authors.forename: Jindou
authors.initials: J
authors.lastname: Huang
authors.affiliation: Department of Physics, Liaoning University, Shenyang 110000, China.|Liaoning Key Laboratory of Semiconductor Light Emitting and Photocatalytic Materials, Liaoning University, Shenyang 110036, PR China.
authors.forename: Fengcai
authors.initials: F
authors.lastname: Ma