Results 191 to 200 of about 3,648 (206)
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QTAIM interpretation of the basicity of substituted anilines
Chemical Physics Letters, 2005Abstract The basicity of aniline derivatives substituted with F, Cl, OH, NO 2 , and CN groups in ortho , meta , and para positions is quantitatively related to different properties obtained from the QTAIM theory. The linear relationships obtained between these properties and the p K a values improve significantly when ortho , meta , and para
Ana M. Graña +2 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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Exact and exclusive electron localization indices within QTAIM atomic basins
Journal of Computational Chemistry, 2018Novel measures of electron (de)localization within the Quantum Theory of Atoms in Molecules (QTAIM) atomic basins are presented which, unlike orthodox localization indices (LIs), are fully exclusive and can be easily visualized. This work shows that QTAIM‐defined LIs describe a portion of interatomic delocalized electrons; hence, the chemical/physical ...
Jurgens H. de Lange, Ignacy Cukrowski
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Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM
2023Samantha Jenkins, Steven Robert Kirk
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Theory developments and applications of next-generation QTAIM (NG-QTAIM)
2023Xing Nie +4 more
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Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity
The Journal of Physical Chemistry A, 2011Interatomic magnetizability provides insight into the extent of electronic current density between two adjacent atomic basins. By studying a number of well-known aromatic, nonaromatic, and antiaromatic molecules, it is demonstrated that interatomic magnetizability (bond magnetizability) not only is able to verify the exact nature of aromaticity ...
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