We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, [ ≈ - + ( + ) ]. The functional form of our expression models an alchemical atomic energy decomposition between participating atoms A and B. After calibration, reasonably accurate bond dissociation energy estimates are obtained for hydrogen-saturated diatomics composed of p-block elements coming from the same row 2 ≤ ≤ 4 in the periodic table. Corresponding changes in bond dissociation energies due to substitution of atom B by C can be obtained via simple formulas. While being of different functional form and origin, our model is as simple and accurate as Pauling's well-known electronegativity model. Analysis indicates that the model's response in covalent bonding to variation in nuclear charge is near-linear, which is consistent with Hammett's equation.

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http://dx.doi.org/10.1021/jacs.2c13393DOI Listing

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