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Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor

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Abstract

Chemistry plays a vital role in the improvement of the narrative properties of atoms and molecules. Many attempts have been made in this field and a few quantities like electronegativity, electron affinity, electrophilicity, polarizability, ionization potential, etc. have been introduced. Electronegativity is an important chemical construct that plays an essential role to clarify several chemical, biochemical, and physicochemical interactions. We have thoroughly studied the different periodic descriptors which are involved to define various electronegativity scales based on either theoretical concepts or experimental findings. The Floating Spherical Gaussian Orbital Approach (FSGO), being one of the the most studied ab initio methods, has been utilized in this study to develop a scale of electronegativity in terms of compressibility factor. We have proposed a model to compute atomic electronegativity values of 51 elements of the periodic table. The computed electronegativity scale observes the periodic trend and justifies many chemical phenomena. Molecular electronegativity values have also been computed using the computed atomic electronegativity data and utilized to verify the Electronegativity Equalization Principle.

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Acknowledgements

Ms. Dimple Kumari, Ms. Saloni, and Dr. Tanmoy Chakraborty are thankful to Sharda University for providing the research facility.

Funding

Dr. Tanmoy Chakraborty acknowledges the funding support from the 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 PromocíonCientífica 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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Authors and Affiliations

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

    Dimple Kumari, Saloni Saloni & Tanmoy Chakraborty

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

    Martín Labarca

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  1. Dimple Kumari
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Contributions

TC conceptualized this study. Data collection, and analysis were performed by DK. The first draft of manuscript was written by DK and SSaloni. Supervision, writing—review and editing done by ML. All authors read and approved the final manuscript.

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Correspondence to Martín Labarca or Tanmoy Chakraborty.

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Kumari, D., Saloni, S., Labarca, M. et al. Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor. J Math Chem 61, 1924–1935 (2023). https://doi.org/10.1007/s10910-023-01494-4

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