Exploration of Nonlinear Optical Properties for the First Theoretical Framework of Non-Fullerene DTS(FBTTh₂)₂-Based Derivatives.

ABSTRACT: Organic compounds having significant nonlinear optical (NLO) applications are being employed in the optoelectronics field. In the current work, a series of non-fullerene acceptor (NFA) based compounds are designed by modifying the acceptors with different substituents using DTS(FBTTh ₂ ) ₂ R1 as a reference compound. To study the NLO responses to the tuning of various acceptors, DFT and TD-DFT based parameters were calculated at the M06 level along with the 6-31G(d,p) basis set. The designed compounds (MSTD2-MSTD7) showed smaller values of the energy gap in comparison to the reference compound. The energy gaps of the title compounds were linked to global reactivity insights; MSTD7 provided a lower band gap, with

SUBMITTER: Khan MU 

PROVIDER: S-EPMC9161415 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature