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Atomic electronegativity based on hardness and floating spherical gaussian orbital approach

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Abstract

Electronegativity (χ) is an important property of any chemical species as it helps to predict the pattern of physico-chemical interactions. In the present work, we have suitably studied this property and suggested a new model to compute atomic electronegativity based on atomic hardness using the Floating spherical Gaussian orbital model. Using this method, we have developed a new scale of electronegativity which provides atomic values for 54 elements. Our electronegativity data not only follows the periodic trend but is found to be well related to some electronegativity scales also. It also correlates well with other periodic properties. Our scale effectively establishes the Electronegativity equalization principle. Invoking our computed electronegativity values, we have been able to calculate internuclear bond distances of some molecular species and our prediction is quite satisfactory in terms of its correlation with experimental counterparts.

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Acknowledgements

Dr. Tanmoy Chakraborty is thankful to Sharda University and Dr. Hiteshi Tandon is thankful to Manipal University Jaipur for providing 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. Dr. Martín Labarca is thankful to Agencia Nacional de Promocíon Científica y Tecnológica (FONCyT) (Grant PICT-2018-04519), to Universidad de Buenos Aires (Grant UBACyT 20020190200097BA) and to Universidad Austral of Argentina.

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  1. Varsha Kumari, Tanupriya Singh and Saroj Devi have contributed equally to this work.

Authors and Affiliations

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

    Varsha Kumari, Tanupriya Singh, Saroj Devi & Tanmoy Chakraborty

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

    Hiteshi Tandon

  3. Facultad de Filosofia y Letras, Instituto de Filosofia “Doctor Alejandro Korn”, CONICET – Universidad de Buenos Aires, Puán 481, 4to Piso, Oficina 431, 1406, Ciudad Autónoma de Buenos Aires, Argentina

    Martín Labarca

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  1. Varsha Kumari
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Kumari, V., Singh, T., Devi, S. et al. Atomic electronegativity based on hardness and floating spherical gaussian orbital approach. J Math Chem 60, 360–372 (2022). https://doi.org/10.1007/s10910-021-01306-7

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