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A new scale of atomic static dipole polarizability invoking other periodic descriptors

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Abstract

Knowledge of the nature of a chemical reactivity descriptor holds immense value to theoretical scientists. An appreciable number of works have been carried out in this realm. Polarizability (α) is one amongst such constructs. Fundamentally, it is a linear response of a systems electron cloud to an external applied electric field. The concept of polarizability is being widely adopted in the contemporary world of chemistry; however a suitable scale of measurement of atomic polarizability is still to be designed. In this work, an ansatz to compute atomic static dipole polarizability is proposed considering the conjoint action of absolute radius (r) and electronegativity (χ) for 103 elements of periodic table. We have evaluated the data invoking regression analysis. The computed data mirrors the periodicity remarkably satisfying all the sine qua non of a standard scale of polarizability. It presents an excellent quantitative correlation with ionization energy. Further, molecular polarizability (αm) is determined conceptualizing the property of additivity. A superior correlation between theoretical vis-à-vis existing molecular polarizabilities is observed.

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Acknowledgements

The authors are thankful to Manipal University Jaipur for providing computational and research facility.

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Authors and Affiliations

  1. Department of Chemistry, Manipal University Jaipur, Jaipur, 303007, India

    Hiteshi Tandon & Tanmoy Chakraborty

  2. Department of Applied Sciences, BML Munjal University, Gurugram, 122413, India

    Vandana Suhag

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  1. Hiteshi Tandon
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  2. Tanmoy Chakraborty
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  3. Vandana Suhag
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Correspondence to Tanmoy Chakraborty.

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Tandon, H., Chakraborty, T. & Suhag, V. A new scale of atomic static dipole polarizability invoking other periodic descriptors. J Math Chem 57, 2142–2153 (2019). https://doi.org/10.1007/s10910-019-01055-8

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