Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model
- Author(s)
- Michael J. Sahre, Guido Falk von Rudorff, O. Anatole von Lilienfeld
- Abstract
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, [EAB ≈ a - bZAZB + c(ZA7/3 + ZB7/3) ]. 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 ≤ n ≤ 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Universität Kassel, Vector Institute for Artificial Intelligence, University of Toronto, Technische Universität Berlin
- Journal
- Journal of the American Chemical Society
- Volume
- 145
- Pages
- 5899-5908
- No. of pages
- 10
- ISSN
- 0002-7863
- DOI
- https://doi.org/10.1021/jacs.2c13393
- Publication date
- 03-2023
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics, 104017 Physical chemistry
- ASJC Scopus subject areas
- Catalysis, Chemistry(all), Biochemistry, Colloid and Surface Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/quantum-alchemy-based-bonding-trends-and-their-link-to-hammetts-equation-and-paulings-electronegativity-model(47f791ee-ccc4-4093-9de5-aadcc9b82577).html