ao8b00870_si_001.pdf (321.43 kB)
Quantitative Structure–Property Relationships for the Electronic Properties of Polycyclic Aromatic Hydrocarbons
journal contribution
posted on 2018-08-09, 17:36 authored by Lam H. Nguyen, Thanh N. TruongThis study presents a development
in quantitative structure–property
relationships (QSPRs) for research in organic semiconductor materials
by introducing a new structural descriptor called “degree of
π-orbital overlap” based on two-dimensional structure
information of aromatic molecules. Application of this method to predict
the electronic properties of polycyclic aromatic hydrocarbon (PAH)
molecules, which are known to be the core component of many organic
semiconductor materials, is presented. Results demonstrated that QSPRs
based on the new descriptor can predict rather accurate band gaps,
ionization potentials and electron affinities for a large number of
PAHs compared to those explicitly calculated by density functional
theory method. This research opens new possibilities for developing
QSPRs for other organic semiconductor classes in future.