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An alternative approach to compute atomic hardness

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Abstract

Atomic hardness is an important periodic descriptor which can govern chemical reactivity and stability. A number of theoretical models are available to compute atomic hardness. In this report, we have suggested a new and simple approach to compute atomic hardness. Considering periodic relationship of atomic hardness with nucleophilicity index, effective nuclear charge and atomic radius, this model is derived to compute hardness of 103 elements of the periodic table. Our proposed scale satisfies all sine qua non of the periodic table. Characteristic periodic properties viz. lanthanide contraction, chemical inertness of noble gases, relativistic effect is quite distinct in our computed result. We have also calculated molecular hardness invoking Hardness Equalization Principle. A strong correlation between our computed data and their experimental counterparts justifies our study.

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Acknowledgements

This manuscript has been prepared for the Special Issue of the Theoretical Chemistry Accounts dedicated to celebrate 80th birth anniversary of renowned Theoretical and Computational Chemist Prof. (Dr.) Ramon Carbó-Dorca. Dr. Tanmoy Chakraborty is thankful to Sharda University, and Dr. Hiteshi Tandon is thankful to Manipal University Jaipur for providing computational resources and research facility.

Funding

Dr. Tanmoy Chakraborty would like to acknowledge the funding support from Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2020/002951].

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Authors and Affiliations

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

    Poonam Yadav, Hiteshi Tandon & Babita Malik

  2. Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida, 201310, India

    Tanmoy Chakraborty

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  1. Poonam Yadav
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  2. Hiteshi Tandon
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  3. Babita Malik
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  4. Tanmoy Chakraborty
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Correspondence to Hiteshi Tandon or Tanmoy Chakraborty.

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Published as part of the special collection of articles "Festschrift in honour of Prof. Ramon Carbó-Dorca".

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Yadav, P., Tandon, H., Malik, B. et al. An alternative approach to compute atomic hardness. Theor Chem Acc 140, 60 (2021). https://doi.org/10.1007/s00214-021-02768-3

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