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Explaining the sequence of protonation affinities of cytosine with QTAIM
Chemical Physics Letters, 2006Abstract The results obtained in the QTAIM electron density analysis carried out on B3LYP/6-31G(d, p) full optimized electron densities of the main protonated forms of cytosine indicate that the most stable ones display the largest electron transferences from hydrogens to the ring atoms. QTAIM results contradict the description of the resonance model,
María J. González Moa +2 more
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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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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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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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