2018
DOI: 10.1002/slct.201803256
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2‐(1,1‐dioxidobenzo[b]thiophen‐3(2H)‐ylidene)malononitrile (BTD) Based Styryl Chromophores‐ Solvatochomic and Computational Investigation of Linear and NLO properties

Abstract: Linear and nonlinear optical properties of the twelve styryl dyes are investigated using density functional theory (DFT). Range-separated hybrid CAMÀ B3LYP and global hybrid BHandHLYP estimate high second order hyperpolarizability. Mean polarizability (α 0 ), polarizability anisotropy (Δα), static first-order hyperpolarizability (β 0 ) and second hyperpolarizability (γ) were found to be overestimated in CAMÀ B3LYP than in BHandHLYP. As bond length alternation (BLA) increases first order hyperpolarizability inc… Show more

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Cited by 12 publications
(11 citation statements)
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“…It is due to the presence of a "nitrogen substituted strong donor" has positive effect on the dipole moment. [35] Moreover, molecules with extended conjugation showed higher dipole moment (NCou 1 > NCou). Coumarin analogue showed higher dipole moment than carbazole.…”
Section: Dipole Momentmentioning
confidence: 99%
“…It is due to the presence of a "nitrogen substituted strong donor" has positive effect on the dipole moment. [35] Moreover, molecules with extended conjugation showed higher dipole moment (NCou 1 > NCou). Coumarin analogue showed higher dipole moment than carbazole.…”
Section: Dipole Momentmentioning
confidence: 99%
“…In recent years, theoretical estimation of NLO properties of complex organic molecules to establish the influence of individual moieties with aid of DFT calculation are under recent attraction. Various molecular structural parameters, molecular electrostatic potential map, charge transfer interaction and NLO property of various molecules were analysed by DFT method and using Natural bond orbital analysis . Notable report includes the establishment of role of halogen substituents in tuning the NLO properties of cycloparaphenylenes (CPP) and theoretical estimation shows high NLO values was obtained when one half of each CPP was substituted in halo CPP .…”
Section: Introductionmentioning
confidence: 99%
“…The bell‐shape behaviour of second hyperpolarizability of the asymmetric hetero‐phenalenyl dimers was theoretically investigated and it was clarified by the new definition of diradical/ionic characters . Solvatochromic and computational investigations of linear and NLO properties of 2‐(1,1‐dioxidobenzo[b]thiophen‐3(2H)‐ylidene)malononitrile (BTD) was investigated using DFT calculations . A comprehensive study of linear and nonlinear optical properties of quinoxaline and its analogue Quinoline Yellow 54 was performed by the Z‐scan technique and DFT.…”
Section: Introductionmentioning
confidence: 99%
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