A fundamental approach to compute atomic electrophilicity index
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A fundamental approach to compute atomic electrophilicity index Hiteshi Tandon1 · Tanmoy Chakraborty2,3 · Vandana Suhag4 Received: 15 July 2020 / Accepted: 8 September 2020 © Springer Nature Switzerland AG 2020
Abstract Electrophilicity index (ω) is an important theoretical construct of atoms and molecules and is widely used to understand various chemical phenomena and determine physico-chemical properties. Accordingly, it becomes useful to find an accurate expression for it which is free from any inconsistencies. In view of this, a simple yet rigorous expression is proposed to compute Electrophilicity Index. Since our model is based on ionization potential and electron affinity, it provides a more reliable measure for any electronic changes taking place in a species. Our suggested definition is free from any operational and dimensional discrepancies. We have reported atomic electrophilicity indices for 74 elements of the periodic table invoking our proposed ansatz. The proposed model follows all the sine qua non of existing scale of electrophilicity index. Electrophilicity Equalization Principle is also validated through our computed values. In general, the new expression appears to be powerful and suitable for application in diverse realms. Keywords Density functional theory (DFT) · Electron affinity · Electrophilicity equalization principle (EEP) · Ionization energy · Periodicity
* Hiteshi Tandon [email protected] * Tanmoy Chakraborty [email protected]; [email protected] 1
Department of Chemistry, Manipal University Jaipur, Jaipur 303007, India
2
Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida 201310, India
3
Department of Chemistry, School of Engineering, Presidency University, Bengaluru 560064, India
4
Department of Applied Sciences, BML Munjal University, Gurugram 122413, India
13
Vol.:(0123456789)
Journal of Mathematical Chemistry
1 Introduction A molecule undergoes several changes in its distribution of electrons when it is under the influence of any species and this plays a crucial part in shaping the reactivity characteristics. For instance, a basic quantification of any system’s basic or acidic nature or determination of a reaction’s regioselectivity can be done by utilizing its propensity to accept or donate electrons. This tendency is assessed by its electronegativity [1–8]. Some other descriptors [9–13] have also been related to acid/base reactions [14], stability [15–17] and biological activities [11, 12, 18, 19]. The significance of such ideas have led to the propagation of diverse methods to measure them [20–24]. Possibly, Density Functional Theory (DFT) is the most accepted approach for this purpose [25–27]. Conceptual DFT or CDFT [28–30] is a framework that rigorously describes these concepts along with presenting a means to elucidate their utility in the perspective of a few principles of reactivity. Since a large variety of reactions can be explained with respect to electrophilic or
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