Molecular structure and electronic properties of substituted tetrabenzocoronenes: DFT and TD‐DFT investigations

1,2:3,4:7,8:9,10‐Tetrabenzocoronene (TBC) is a highly π‐conjugated polycyclic aromatic hydrocarbon (PAH) with an intriguing nonplanar, twisted molecular shape featuring two [4]helicene subunits on the opposite sides of the molecule. In this study, we examined the electronic substituent effects on th...

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Veröffentlicht in:	Journal of physical organic chemistry 2019-09, Vol.32 (9), p.n/a
Hauptverfasser:	Qiu, Christopher S., Flinn, Christopher, Zhao, Yuming
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Aromatic compounds Chemical equilibrium Density functional theory Derivatives DFT Electronic devices Electronic materials Emission spectra Mathematical analysis Molecular orbitals Molecular properties Molecular structure Organic chemistry Polycyclic aromatic hydrocarbons structure‐property relationship substituent effects TD‐DFT tetrabenzocoronene Time dependence
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