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• W4226183722 startingPage "10622" @default.
• W4226183722 abstract "A novel form of charge density analysis, that of isosurface curvature redistribution, is formulated and applied to the toy problem of carbonyl oxygen activation in formaldehyde. The isosurface representation of the electron charge density allows us to incorporate the rigorous geometric constraints of closed surfaces toward the analysis and chemical interpretation of the charge density response to perturbations. Visual inspection of 2D isosurface motion resulting from applied external electric fields reveals how the isosurface curvature flows within and between atoms and that a molecule can be uniquely and completely partitioned into chemically significant regions of positive and negative curvatures. These concepts reveal that carbonyl oxygen activation proceeds primarily through curvature and charge redistribution within rather than between Bader atoms. Using gradient bundle analysis─the partitioning of formaldehyde into infinitesimal volume elements bounded by QTAIM zero-flux surfaces─the observations from visual isosurface inspection are verified. The results of the formaldehyde carbonyl analysis are then shown to be transferable to the substrate carbonyl in the ketosteroid isomerase enzyme, laying the groundwork for extending this approach to the problems of enzymatic catalysis." @default.
• W4226183722 created "2022-05-05" @default.
• W4226183722 creator A5000151397 @default.
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• W4226183722 date "2021-12-15" @default.
• W4226183722 modified "2023-09-27" @default.
• W4226183722 title "Electron Density Geometry and the Quantum Theory of Atoms in Molecules" @default.
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• W4226183722 doi "https://doi.org/10.1021/acs.jpca.1c09359" @default.
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