Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach.

ABSTRACT: Herein, D-π-A configured bifluorenylidene-based chromophores (BFTMD1 to BFTMD8) were designed to study their nonlinear optical (NLO) properties. The molecular structures of the designed derivatives were optimized at M06/6-311G(d, p) functional. Comprehensive theoretical analysis such as frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), binding energy (E_b), UV-Visible (UV-Vis), natural bond orbitals (NBOs) and nonlinear optical (NLO) properties were carried out at same functional mentioned above. The FMO analysis revealed that all the derivatives exhibit lesser band gap values (1.898 to 2.464 eV) than the reference BFTMR, with BFTMD5 demonstrating the least band gap among all the derivatives at 1.898 eV manifesting highest reactivity an

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC11953358 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature