True mol­ecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications

Andrusenko, I.; Hall, C.L.; Mugnaioli, E.; Potticary, J.; Hall, S.R.; Schmidt, W.; Gao, S.; Zhao, K.; Marom, N.; Gemmi, M.

doi:10.1107/S205225252201154X

Figure 3
(a)/(c)/(e) UV and (b)/(d)/(f) simulated GW@PBE0 spectra of (a)/(b) compound I, (c)/(d) compound VI and (e)/(f) compound VII. On the UV spectra, numbers indicate zoomed areas. Comparison of the simulated GW@PBE0 spectrum (in blue) with the experimental PE spectrum (in purple) of compound I are highlighted (in (b)). Frontier orbitals of all three species are also visualized. Gaussian broadening of 0.2 eV was applied to the computed ionization energies to simulate the resolution of the experiment.

IUCrJ

Volume 10| Part 1| January 2023| Pages 131-142

ISSN: 2052-2525

https://doi.org/10.1107/S205225252201154X

ELECTRON CRYSTALLOGRAPHY

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