Abstract
Y In this study, we designed a series of pyrene-based donor-p-donor-p-acceptor compounds (HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor units. Nonlinear optical (NLO) properties, frontier molecular orbitals (FMOs), natural bonding orbital (NBO), transition density matric (TDM) analysis, and absorption spectra of reference and proposed derivatives were calculated at M06/6-31G(d,p) functional. All the designed compounds have smaller energy bandgaps than the HPTC compound. Moreover, the designed compounds exhibited larger global softness values than the reference. The absorption maxima of HPTC2, HPTC3, and HPTC7 are blue shifted with respect to HPTC. NBO analysis revealed that prolonged hyper conjugative associations and strong interactions between the donor (pi) and acceptor (pi*) moieties play a crucial part in their stabilization. The FMO and NBO findings supported the NLO responses of entitled compounds, and consequently, the linear and nonlinear properties of designed derivatives elevate compared to the reference molecule. Promisingly, the NLO response for HPTC7 comprises of highest values of , beta(total) and < gamma > as 1.92 x 10(-22) esu, 1.95 x 10(-27) esu, and 4.69 x 10(7) (a.u). This NLO behavior shows push-pull NLO chromophores for HPTC7 predicting its role in pursuing NLO materials for optoelectronic applications. (C) 2022 The Authors. Published by Elsevier B.V. on behalf of King Saud University.