Hyper-Rayleigh scattering and two-photon luminescence of phenylamine- indandione chromophores

Linear and Nonlinear Optical Properties of Triphenylamine–Indandione Chromophores: Theoretical Study of the Structure–Function Relationship under the Combined Action of Substituent and Symmetry Change

“…The theoretical absorption spectra of molecules in Figure were obtained by fitting the calculated vertical excitation energies and oscillator strengths without any scaling. The positions and relative intensities of the absorption peaks obtained by theoretical calculations are in satisfactory agreement with the experimental observations. ,, The mean absolute deviation is within 10 nm by comparison of calculated data of maximum absorption wavelenghs with the experimental values, with a maximum deviation of 25 nm being observed for DPhABI and DPhABI-tb .…”

“…The highenergy absorption band at 340 nm is dominated by the interaction of ground state S 0 with the other two higher-order excited states S 13 and S 14 , corresponding to the alternate HOMO−2/HOMO−1 → LUMO/LUMO+1 transitions ( f 0 = 0.56). It is worth mentioning that there exists an inconspicuous shoulder peak at about 460 nm for TriABI in experiments, 23,27 whereas the calculation did not show which transition is attributable to this absorption. This is possibly due to the fact that Kohn−Sham DFT does not account for some symmetry related issues.…”

“…The positions and relative intensities of the absorption peaks obtained by theoretical calculations are in satisfactory agreement with the experimental observations. 23,25,27 The mean absolute deviation is within 10 nm by comparison of calculated data of maximum absorption wavelenghs with the experimental The electronic excitation from S 0 to S 1 of TriPhA, corresponding to the HOMO → LUMO transition, is forbidden due to the constraint of transition selection rules. For a symmetrical two-dimensional (2D) molecule with D 3 symmetry, TriPhA has energetically degenerate unoccupied molecular orbitals, LUMO+1 and LUMO+2, which accordingly give rise to two excited states S 2 and S 3 originating from HOMO → LUMO+1 and HOMO → LUMO+2, respectively.…”

“…Consideration of the original triphenylamine and indandione derivatives as a novel class of non-azo nonlinear chromophores first began at the end of the last century in the field of material science. The synthesis of indandione derivatives and their potential applications in optical devices have been expatiated in previous works. − Recently, Rutkis and co-workers have studied the third-order nonlinearities of several triphenylamine and indandione derivatives by using the Z-scan method. , The linear absorption, one- and two-photon luminescence, and second-order NLO properties for a portion of triphenylamine and indandione related chromophores have also been studied by using experiments and ab initio calculations. − Although all of these studies show that the indandione-containing compounds could exhibit high NLO responses, the in-depth analysis for the exact nature of their optical properties is still rare. Molecular orbital calculations can provide useful information on the inherent relation between their structure and properties of the materials on an electronic level.…”

D–π–A type conjugated indandione derivatives: ultrafast broadband nonlinear absorption responses and transient dynamics

“…At present, indandione research is still conned to theoretical simulations 22 and some low-order nonlinear responses, and indepth analysis of its high-order NLO is still very rare. 15,[23][24][25][26][27] Based on these facts, two compounds, INB3 (2-[4-di(p-tolylamino)benzylidene]-1H-indene-1,3(2H)-dione) and INT3 (2-[(2,2 0 :5 0 2 00 -terthiophene-5-yl)methylene]-1H-indene-1,3(2H)dione), were synthesized by introducing triphenylamine and terthiophene as donor groups. In this paper, the higher-order NLO response of 1,3-indandione dissolved in DMSO (dimethyl sulfoxide) was investigated experimentally by femtosecond Zscan experiments and transient absorption (TA) spectroscopy.…”