期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 41, 页码 23637-23644出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp03896b
关键词
-
资金
- E2S UPPA
- National Science Center [2017/25/B/ST5/02851]
- Foundation for Polish Science [TEAM/2016-3/24]
- ERASMUS + D
- PROM funds
The electronic structure of Blatter radicals and a series of C(10)-substituted derivatives of 2-phenyl-3H-[1,2,4]triazino[5,6,1-kl]phenoxazin-3-yl (planar Blatter radicals) containing H, F, Cl, Br, CN, CF3 and OMe substituents was investigated by gas phase UV-photoelectron spectroscopy. The energy of the SOMO of the radicals, determined to be about 6.5 eV, was correlated with their electrochemical oxidation potentials, E0/+11/2, relative to the Fc/Fc(+) couple in CH2Cl2 giving the correction of 6.60(1) eV. The optical band gap Eoptg similar to 1.7 eV of the radicals yielded the electronic transport gap, Eelg, of about 2.1 eV, which is similar to the electronic parameters of pentacene. The radicals were analyzed by EPR spectroscopy and single crystal XRD methods, and all experimental data were compared to DFT computational results obtained at the CAM-B3LYP/6-311G(d,p) level of theory.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据