Data for "Electron-Density Morphology: A Structural Framework for Density-Informed Molecular and Materials Design"
Year: 2026
Type: dataset
Abstract: This research investigates electron density morphology (the scale-invariant, directional organization of charge density) along reaction pathways, demonstrating that the transition state (TS) corresponds to a point of morphological symmetry. While topology determines which interactions exist within a molecule and geometry specifies absolute properties, morphology bridges these levels by capturing how charge is distributed directionally within a given topological framework. Using the Nudged Elastic Band (NEB) method with DFT calculations, we analyze bond critical points (bCPs) along minimum energy pathways for three classes of reactions: oxygen atom transfer (PhI/DMSO and PMe₃/DMSO systems), hydrogen atom transfer (propane to cysteine-, histidine-, and tyrosine-ligated heme iron models), and proton transfer (pyridine/acetic acid). The directional organization at each bCP is quantified using cone angles derived from the 3×3 Hessian of the electron density, yielding a scale-invariant "order parameter" η that characterizes the asymmetry of charge-transfer tubes linking reacting fragments.Within a Landau theoretical framework, where system energy is expanded in terms of morphological order parameters, the transition state emerges as a stationary point (dE/dη = 0) that—at zero electrostatic bias—corresponds precisely to morphological symmetry (η = 0). The dataset provides atomic coordinates along converged reaction pathways, energy profiles, and bCP property evolution (density, cone angles, η), enabling reproduction of the reported analyses. External electric field calculations are also included for selected systems, demonstrating how electrostatic biases shift the TS away from the symmetric point.
Source: Figshare
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7165900885