Computational study of novel pentacene derivatives: Prediction of structural, electronic, and optical properties

Abstract Several properties of a series novel disubstituted pentacenes, in which the substituents are donor and acceptor groups, were investigated by using ab initio methods. In particular, role different substitution positions for group was explored. Calculations predict that pentacene derivatives highly soluble oxidatively stable than unsubstituted pentacene. Simulated absorption spectra show 9‐nitropentacen‐2‐amine ( PD2 ) exhibits three bands ultraviolet visible regions. general, have important impact on first hyperpolarizability value, remarkable enhancement static second is revealed this study; however, further investigations required to confirm finding. Molecular dynamics simulations solid state suggest material based 10‐nitropentacen‐2‐amine could exhibit low resistivity due potential amount π–π stacking. The results emphasize herein studied pentacene‐based compounds, with particular reference , future applications optoelectronic photonic fields.