Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

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

“…45 Molecules having a higher bandgap are considered chemically hard, more stable, and less reactive, whereas molecules having smaller bandgaps are considered unstable, highly polarizable, and so compounds; consequently, such compounds exhibit impressive NLO response. [23][24][25][26] DFT computations were executed to determine E HOMO , E LUMO , and E gap of NFAD2-NFAD6, and their obtained values are displayed in Table 1.…”

“…21 Therefore, the structure-property relationship or molecular architecture should be another signicant factor to enriched NLO performance. 22,23 Literature study reveals that the organic frameworks possess remarkable NLO results generally through the push-pull model (D-p-A) conguration that increases the charge transfer process. For this, the NLO chromophores with pull-push schemes have drained the attention of researchers.…”

“…The intramolecular charge transfer (ICT) via p-linkers exists between donor and acceptor moieties of a molecule, accomplishing marvelous NLO responses. 23,24 In fact, the p-linkers in the A-p-D-p-D approach act as connectors between acceptor and donor groups, shi the absorption spectra towards the longer wavelength, enhance the charge density and decrease the HOMO-LUMO bandgap. 29,30 Moreover, the extended p-conjugation with intense absorption parameters of fullerene-free chromophores have been enhanced via attachment of electron-decient terminal groups (cyano, nitro and halogens groups) over the skeleton of the nonfullerene acceptors (NFAs).…”

Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

“…Additionally, understanding the dipole polarizability is crucial for designing organic electro-optic (OPE) and NLO materials. 41 Moreover, the contributions of tensors are quite significant as they allow the formation of well-separated spin-depended traps and a mutual orientation of atomic polarization and light polarization. In our studied compounds, the significant contribution tensor is found to be α xx (see Tables S37 and S39 ).…”

“…UV–visible spectroscopy provides aid in understanding the types of transitions, leading to the arrangement of transitions and the potential of transport of charge in compounds. , The excitations in absorption spectra of 2a – 2e (Figure ) were estimated by using TD-DFT analysis at two different levels of theory, i.e., CAM-B3LYP and M06. Six lower singlet–singlet transitions were examined utilizing TD-DFT analysis, and the absorbance spectra of 2a – 2e are included in Figures S1, S5, S9, S13, and S17.…”