Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

Herein, a series of new pyrene based hexylcyanoacetate derivatives (HPPC1–HPPC8) with A–π–D–π–D configuration were designed by end-capped modeling non-fullerene acceptors on the structure reference compound named dihexyl 3,3'-(pyrene-1,6-diylbis(4,1-phenylene))(2E,2'E)-bis(2-cyanoacrylate) HPPCR. Quantum chemical calculations HPPCR and HPPC1–HPPC8 accomplished at M06/6-31G(d, p) level. The stability molecules due to strongest hyper conjugative interactions in was estimated through NBO study. Interestingly, HOMO–LUMO band-gap found smaller than which resulted large NLO response. Among all investigated compounds, HPPC7 showed larger response presence four cyanide (CN) groups strengthens bridge conjugation, its band gap be 2.11 eV, as compared (3.225 eV). absorption spectra compounds maximum wavelengths (483–707 nm) (471.764 nm). high Amazingly, highest amplitude linear polarizability < α > , first hyperpolarizability (βtotal) second γ for achieved 1331.191, 200,112.2 4.131 × 107 (a.u), respectively. that might potential candidates applications.