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First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

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An Erratum to this article was published on 04 October 2017

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Abstract

In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis sets. Introduction of Na/K atoms at the axial position of COT and Li, Na, K/Be, Mg, Ca metal atoms and cyanide groups at the equatorial sites leads to lager enhancement of first hyperpolarizability. The ring charge density can account for the variation of first hyperpolarizability. The two state model has been invoked to explain the variation of first hyperpolarizability.

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  • 04 October 2017

    The original version of this article unfortunately contained a mistake. Schemes I and II were missing. These important components are given below.

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Acknowledgements

(RSR) acknowledges the UGC BSR (F.7-223/2009 (BSR) for financial support.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711 103, India

    Ria Sinha Roy, Avijit Mondal & Prasanta K. Nandi

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  1. Ria Sinha Roy
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  2. Avijit Mondal
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  3. Prasanta K. Nandi
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Corresponding author

Correspondence to Prasanta K. Nandi.

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An erratum to this article is available at https://doi.org/10.1007/s00894-017-3466-x.

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Roy, R.S., Mondal, A. & Nandi, P.K. First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals. J Mol Model 23, 93 (2017). https://doi.org/10.1007/s00894-017-3273-4

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