Sandip K. Lanke, N. Sekar
Apr 1, 2016
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Influential Citations
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Journal
Dyes and Pigments
Abstract
Abstract A series of pyrazole based D-π-A derivatives have been synthesized from 3-(4-nitrophenyl)-1-pheny-1 H -pyrazole-3-carbaldehyde with series of active methylene compounds. The dyes were well characterized by FT-IR, 1 H NMR, 13 C NMR, elemental analysis and mass spectroscopy. The synthesized dyes absorb in the range of 351–432 nm. Experimental absorption wavelengths for compounds are in good agreement with those predicted using the Time-Dependent Density Functional Theory (TD-DFT) [B3LYP/6-31G(d)]. Density Functional Theory calculations were performed to determine the static first hyperpolarizability ( β 0 ) and related properties ( μ , α , Δ α , β 0 and γ ) for pyrazole based “donor-π-acceptor” dyes 3a – 3f , using B3LYP functional with 6-31G (d) basis sets at the ground state. The computed values for these dyes show high first order hyperpolarizability in the range 50.64–256.38 × 10 −30 esu and second hyperpolarizability ( γ ) in the range of 235.71–1580.81 × 10 −36 esu.