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Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study

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Abstract

Effects of complexant number on static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine (complexant) and alkaline earth metal dopant (i.e., Be, Mg, and Ca) are explored theoretically. Accordingly, the number of the complexant is increased up to three in a stepwise fashion. Aziridine unit, which is non-covalently linked with dopant, polarizes the ns electron of dopant. This polarizing effect results in higher second hyperpolarizability value of the complexes. Compared to pristine aziridine moiety, the γavg of Be-aziridine complex enhances significantly. Interestingly, with increase in complexant number, the static and dynamic second hyperpolarizability values enhance monotonically and attain the maximum value when three complexants are employed. Among the studied systems, the shamrock-shaped complex (Ca@(aziridine)3) exhibits higher non-linear refractive index as well as remarkably high second hyperpolarizability value (1.83 × 107 au).

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Acknowledgements

RSR acknowledges CSIR (file number: 09/080(1150)/2020-EMR-I) for the fellowship. The authors are also thankful to Tanay Debnath for his helpful discussion.

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RSR is grateful to CSIR for research fellowship.

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  1. School of Mathematical & Computational Sciences, Indian Association for the Cultivation Of Science, Kolkata, 700032, India

    Ria Sinha Roy, Avik Ghosh, Tamalika Ash, Soumadip Banerjee & Abhijit K. Das

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All authors contributed to the present work by giving their own conception and design. The computational tasks, tabulation of results, and appropriate theoretical justification/analysis were performed by Ria Sinha Roy, Avik Ghosh, Tamalika Ash, and Soumadip Banerjee. The manuscript in the final form was checked and prepared by Ria Sinha Roy and Abhijit K. Das. All authors gave their specific scientific inputs and suggestions to improve the quality of the manuscript. All authors read and approved the final manuscript.

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Roy, R.S., Ghosh, A., Ash, T. et al. Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study. Struct Chem 34, 539–551 (2023). https://doi.org/10.1007/s11224-022-01989-x

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