Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach.

ABSTRACT: 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 analy

SUBMITTER: Khalid M 

PROVIDER: S-EPMC9066771 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature