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A QTAIM analysis of Cl,O bonds
Computational and Theoretical Chemistry, 2012Abstract The electron distribution for Cl,O bonds in a wide range of molecules is analyzed using Bader’s atoms in molecules theory (QTAIM) and measures of bond order. It is shown that the electron density and energy density at the bond critical point correlate very well with bond length, but the Laplacian shows no simple relationship; charge transfer
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QTAIM electron density study of natural chalcones
Chemical Physics Letters, 2007Abstract QTAIM atomic and bond properties, ionization potential, and O–H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that ...
María J. González Moa +3 more
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Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM
2023Samantha Jenkins, Steven Robert Kirk
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The NG-QTAIM Interpretation of the Chemical Bond
2023Samantha Jenkins, Steven Robert Kirk
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