Pathological Pd-phenanthroline complex under standard DFT protocols
Artur Brotons-Rufes, Simona Russo, Doaa R. Ramadan, Manar Ahmed Fouad, Francesco Ferretti, Fabio Ragaini, Chiara Costabile · 2026
Read Pathological Pd-phenanthroline complex under standard DFT protocols by Artur Brotons-Rufes, Simona Russo, Doaa R. Ramadan, Manar Ahmed Fouad, Francesco Ferretti, Fabio Ragaini, Chiara Costabile (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/PMC13260194.txt.
Description
Artur Brotons-Rufes leads a 2026 chemistry study of a palladium complex that folds wrongly in standard computer models. Density functional theory, or DFT, is a widely used method for predicting molecular shapes on a computer. For this planar palladium compound, gas-phase calculations produced an artificial folding. The distortion was first blamed on overstated weak pulls between the complex and nearby aromatic molecules, but better fixes for those forces only partly fixed it.
Adding strongly donating ligands made the curvature worse, even with modern dispersion fixes. The authors trace the problem to unrealistic empty space on the side opposite the coordinating ligands in the gas-phase model. Adding a single explicit solvent molecule greatly reduced the folding while keeping the same fixes. They urge modelers to include small but chemically meaningful surroundings for such complexes.
Catalog record
| CREATOR | Artur Brotons-Rufes, Simona Russo, Doaa R. Ramadan, Manar Ahmed Fouad, Francesco Ferretti, Fabio Ragaini, Chiara Costabile |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 29840 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |