ArticleJournal of molecular modeling2025
Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- DFT investigation of boron- and zinc-doped C24 fullerenes as efficient nanosensors for molly detection.Scientific reports · 2025Article
- Doped CScientific reports · 2025Article
- A Density-Based Approach to Decompose Interaction Energies and Generate Descriptors in Periodic Systems.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl
methodsAll the calculations were performed using the ADF package. The Becke-Perdew exchange-correlation functional was used with the Grimme's dispersion correction (D3 version) with Becke-Johnson damping. The Slater TZP basis sets defined within the ADF program were applied. For the analysed reactions, the stationary points were determined and verified by frequency calculations, and the IRC was determined. Further analysis was performed for the structures of reactants, TS, products, and the points corresponding to the minimum and maximum of the reaction force. For each point, two fragments, A and B, corresponding to the reactants were considered. The deformation density was calculated as the difference between the electron density of the system AB and the sum of densities of A and B,
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Registered trials
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