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Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations

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Abstract

A detailed study of linear and nonlinear optical (NLO) properties obtained by spectroscopy and DFT computations of carbazole-based D-π-A (mono) and A-π-D-π-A (bis) extended styryl dyes is presented. Four different DFT functionals, B3LYP, MO6, BHandHLYP, and CAM-B3LYP are used for computations. The structure–property relationship is examined by correlating bond length alternation/bond order alternation with NLO properties of the dyes. The bis-carbazole styryl dyes possess a higher second-order hyperpolarizability (β) than the mono-carbazole styryl dyes. An increase in the polarity of the environment causes an increase in the first-order hyperpolarizability (β CT or β 0) and second-order hyperpolarizability (γ) of the mono- and bis-carbazole styryl compounds. The NLO properties calculated by the CAM-B3LYP and BHandHLYP functionals show good agreement with the spectroscopic results.

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Acknowlegements

One of the author is thankful to the University Grants Commission, New Delhi (India) for the award of Junior and Senior Research fellowships.

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  1. Department of Dyestuff Technology, Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai, 400 019, India

    Manali Rajeshirke, Santosh B. Katariya & Nagaiyan Sekar

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  1. Manali Rajeshirke
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Correspondence to Nagaiyan Sekar.

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Rajeshirke, M., Katariya, S.B. & Sekar, N. Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations. J Solution Chem 46, 2109–2129 (2017). https://doi.org/10.1007/s10953-017-0691-y

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