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- W1557025407 abstract "Ab initio molecular dynamic simulations, using density functional theory (DFT) and the recent atom-centered density-matrix propagation (ADMP) method, were employed to study the bond breaking and formation for a case-study SN2 reaction. Using the real space partition scheme of Bader's quantum chemical topology (QCT), we performed a population analysis to examine intra- and intermolecular electronic charge transfer along the ADMP trajectory. These results were compared to a static approach, which is performed along the intrinsic reaction coordinate (IRC) path. Although similar features are found for both static and dynamic approaches, the QCT analysis allows to rationalize the differences observed during the formation of the ion-molecule complex. In particular, the dynamic approach suggests a stronger electron exchange tending to spontaneously maximize both covalent and noncovalent (i.e. electrostatic) interactions." @default.
- W1557025407 created "2016-06-24" @default.
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- W1557025407 date "2007-01-01" @default.
- W1557025407 modified "2023-09-25" @default.
- W1557025407 title "Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction" @default.
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- W1557025407 doi "https://doi.org/10.1016/s1380-7323(07)80015-x" @default.
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