Visualization of electron density changes along chemical reaction pathways
| العنوان: | Visualization of electron density changes along chemical reaction pathways |
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| المؤلفون: | Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth M. Nicholas, Robert H. Cichewicz, Zhibo Yang, Yihan Shao |
| المصدر: | Molecular Physics. |
| بيانات النشر: | Informa UK Limited, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology |
| الوصف: | We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of another stationary structure. Specifically, during a small step along the minimum energy pathway (MEP), the displacement of each grid point is obtained as a linear combination of the motion of all atoms, with the contribution from each atom scaled by the corresponding Hirshfeld weight. For several reactions (identity SN2, Claisen rearrangement, Diels-Alder reaction, [3+2] cycloaddition, and phenylethyl mercaptan attack on pericosine A), our EDC plots showed an expected reduction of electron densities around severed bonds (or those with the bond-order lowered), with the opposite observed for newly-formed or enhanced chemical bonds. The EDC plots were also shown for copper triflate catalyzed N2O fragmentation, where the N–O bond weakening initially occurred on a singlet surface, but continued on a triplet surface after reaching the minimum-energy crossing point (MECP) between the two potential energy surfaces. |
| تدمد: | 1362-3028 0026-8976 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc68327fa3b2a58bc9a4b5a04c4d9a2eTest https://doi.org/10.1080/00268976.2022.2113566Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....bc68327fa3b2a58bc9a4b5a04c4d9a2e |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13623028 00268976 |
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