Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands

NLO Properties of 2‐Napthol Monoazo Disperse Dyes by DFT and Z‐Scan Technique – A Detailed Study

“…Among the RSH functionals ωB97XÀ D /6-311 + G (d) shows the lowest MAPE 1.07. From the above observe results for dyes 1-4, we concluded that PBE0/6-311 + G (d) [96] [97,98] as seen in supporting Information (Figure S1).…”

“…Among the RSH functionals ωB97X−D /6‐311+ G (d) shows the lowest MAPE 1.07. From the above observe results for dyes 1–4, we concluded that PBE0/6‐311+ G (d) and ωB97X−D/6‐311+ G (d) are preferred functionals among GH and RSH respectively to calculate second‐order hyperpolarizability (γ). By using various error methods we concluded that the ωB97/6‐311+ G (d) is the preferred method among GH and RSH functionals to calculate linear polarizability (α).While, the ωB97X−D/6‐311+ G (d) is the preferred method among GHs and RSHs functionals respectively to calculate first‐order hyperpolarizability (β) and second‐order hyperpolarizability (γ).The polarizability (α), first‐order hyperpolarizability (β) and second‐order hyperpolarizability (γ) are observed in the increasing trends with solvent polarities in all dyes 1–4, as the HOMO‐LUMO energy gap supplementary information (Table S26‐S29) decreases with the polarity which leads to effective charge transfer results into the enhanced nonlinear optical properties as seen in supporting Information (Figure S1).…”

“…It is seen that by using GH functionals the values of γ are in range of 168-1112 (x 10 À 36 e.s.u.). Among the GH functionals PBE0/6-311 + G (d) [96] shows the lowest MAPE 2.66. By using the RSH functionals the values of γ are in range of 180-455 (x 10 À 36 e.s.u.).…”

“…Among the RSH functionals ωB97/6‐311+ G (d) shows the lowest MAE 0.06. From the above results for dyes 1–4, we concluded that PBE0/6‐311+ G (d) and ωB97/6‐311+ G (d) are preferred functionals among GH and RSH to calculate linear polarizability (α).The first‐order hyperpolarizability (β) values for dyes 1–4 are shown in Table . It is seen that by using GH functionals the values for (β) are in range of 3–255 (x 10 −30 e.s.u.).…”

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

“…12). From our previous studies [59][60][61],it can be state that the CAM-B3LYP functional has shown to predict reliable hyperpolarizability of different compounds.In case of the presence of the , and using the6-311+G(d) and aug-cc-pVDZbasis sets, the B3LYP functional givesthe lowest values of the mean polarizabilities . On the other hand, the bisImClshows the highest β HRS values (β HRS = 516.6 a.u.)…”