Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines

A diverse range of computational
methods have been used to calibrate
against available data and to compare against the correlation for
the prediction of frontier orbital energies and optical gaps of novel
boron subphthalocyanine (BsubPc) derivatives and related compounds.
These properties are of fundamental importance to organic electronic
material applications and development, making BsubPcs ideal candidates
in pursuit of identifying promising materials for targeted applications.
This work employs a database of highly accurate experimental data
from materials produced and characterized in-house. The models presented
herein calibrate these properties with R2 values > 0.95. We find that computationally inexpensive semiempirical
methods such as PM6 and PM7 outperform most density functional theory
methods for calibration. We are excited to share these results with
the field as it empowers the community to determine key physical properties
of BsubPcs with confidence using free software and a standard laptop
prior to the arduous synthesis and purification thereof. This study
is a follow up to our previous work calibrating PM3, RM1, and B3LYP-6-31G­(d),
which used a smaller set of BsubPc derivatives at a past point when
less data were available.