Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push-pull assembly: a DFT approach.

ABSTRACT: Herein, a series of compounds (TPD1-TPD6) having a D-π-A architecture was quantum chemically designed via the structural modulation of TPR. Quantum chemical calculations were employed to gain a comprehensive insight into the structural and optoelectronic properties of the designed molecules at the M06/6-311G(d,p) level. Interestingly, all the designed chromophores displayed narrow energy gaps (2.123-1.788 eV) and wider absorption spectra (λ_max = 833.619-719.709 nm) with a bathochromic shift in comparison to the reference compound (λ_max = 749.602 nm and E_gap = 3.177 eV). Further, E_gap values were utilized to evaluate global reactivity parameters (GRPs), which indicate that all the chromophores expressed higher so

SUBMITTER: Khalid M 

PROVIDER: S-EPMC10762516 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature