Jump to main content
Jump to site search


A theoretical Study on Electronic Properties of Two Ring-Fused Derivatives of 9, 10-Diphenylanthracene

Abstract

Abstract: Two new contorted polycyclic aromatic hydrocarbons (PAHs) 1 and 2 have been synthesized by Perepichkaet and coworkers (Org. Lett., 2015, 17, 4224). In this work, we aiming to clarify packings of the isomers effect on the charge-transfer mobility of PAHs by quantum chemistry calculations combined with the Marcus–Hush electron transfer theory. The isomers reveal dissimilar properties with PAH2 having a much smaller energy gap than PAH1. Significantly, the maximum hole mobility of PAH2 is nearly 3.5 times larger than that of PAH1, while the adiabatic ionization potential (IP) value of PAH2 is smaller than that of PAH1. In the solid state, PAH2 packs in a unique two-dimensional herringbone motif with high intrinsic hole mobilities and suitable adiabatic ionization potential (IP) values as p-type materials. Keywords Charge-transfer mobility; Quantum chemistry; Energy gap; Hole mobilities; Adiabatic ionization potential (IP)

Back to tab navigation

Publication details

The article was received on 16 Jul 2017, accepted on 04 Aug 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C7NJ02590D
Citation: New J. Chem., 2017, Accepted Manuscript
  •   Request permissions

    A theoretical Study on Electronic Properties of Two Ring-Fused Derivatives of 9, 10-Diphenylanthracene

    Y. Shi, Y. Shi, H. WEI, H. Zhai and Y. Liu, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ02590D

Search articles by author

Spotlight

Advertisements