biostudies-literatureUnknown12(21)Khalid MNon-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability. Usually, the end-capped groups have a promising impact in magnifying the nonlinear optical (NLO) characteristics in the non-fullerene molecules. Based on this, a series of new NLO active non-fullerene molecules (NFAD2-NFAD6) have been established. The non-fullerene molecules (NFAD2-NFAD6) were designed by end-capped modification in acceptor moieties of the reference (NFAR1), while donor and π-bridge moieties were kept the same in the entire series. Quantum chemistry-based calculations at the M06/6-311G(d,p) level were done to determine the NLO characteristics and for other supportive analyRSC advances13412-13427https://www.ebi.ac.uk/biostudies/studies/S-EPMC9066771biostudies-literatureEnriching NLO efficacy <i>via</i> designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach.PMC9066771Asiri AMFigueiredo de AlcantaraMorais SShafiq IMurtaza SArshad MNKhalid MHaroon MBraga AACfalseEnriching NLO efficacy <i>via</i> designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach.Non-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability. Usually, the end-capped groups have a promising impact in magnifying the nonlinear optical (NLO) characteristics in the non-fullerene molecules. Based on this, a series of new NLO active non-fullerene molecules (NFAD2-NFAD6) have been established. The non-fullerene molecules (NFAD2-NFAD6) were designed by end-capped modification in acceptor moieties of the reference (NFAR1), while donor and π-bridge moieties were kept the same in the entire series. Quantum chemistry-based calculations at the M06/6-311G(d,p) level were done to determine the NLO characteristics and for other supportive analy2022-01-01T00:00:00Z2022 Apr2025-04-05T14:59:47.01Z2025-02-19T01:23:34.959ZS-EPMC90667713552013510.1039/d2ra01127a