Results 181 to 190 of about 6,329 (206)
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Ionic radii of hydrated sodium cation from QTAIM
The Journal of Chemical Physics, 2019The sodium cation is ubiquitous in aqueous chemistry and biological systems. Yet, in spite of numerous studies, the (average) distance between the sodium cation and its water ligands, and the corresponding ionic radii, are still controversial. Recent experimental values in solution are notably smaller than those from previous X-ray studies and ab ...
Jean Jules Fifen, Noam Agmon
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On the Electronic Origin of Strain Energy: QTAIM Study of Perfluorocycloalkanes
The Journal of Physical Chemistry A, 2006The strain energies (SE) of the five smallest perfluorocycloalkanes (c-CnF2n; n=3, 4, 5, 6, and 7) were calculated by means of several homodesmotic processes using B3LYP/6-31++G(d,p) optimized molecular energies. These values were compared with the energy difference between the linear and cyclic CF2 groups calculated by means of the quantum theory of ...
Antonio, Vila, Ricardo A, Mosquera
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QTAIM as a research programme: a reply to Shahbazian
Foundations of Chemistry, 2013In this paper I briefly reply to Shant Shahbazian's comments on my paper "Austere quantum mechanics as a reductive basis for chemistry" and argue that quantum theory of atoms in molecules can be characterised as a research programme in the theories of chemistry. I also explore the areas in which Shahbazian and me agree and disagree.
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QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes
Inorganic Chemistry, 2012A number of local and integral topological parameters of the electron density of relevant bonding interactions in the binuclear molybdenum complexes [Mo(2)Cl(8)](4-), [Mo(2)(μ-CH(3)CO(2))(4)], [Mo(2)(μ-CF(3)CO(2))(4)], [Mo(2)(μ-CH(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CF(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CH(3)CO(2))(2)Cl(4)](2-), [Mo(2)(μ-CH(3)CO(2))(2)(μ-Cl ...
Maelen, Juan F. van der +1 more
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QTAIM Study of an α-Helix Hydrogen Bond Network
The Journal of Physical Chemistry B, 2009The structures of 19 alpha-helical alanine-based peptides, 13 amino acids in length, have been fully optimized using density functional theory and analyzed by means of the quantum theory of atoms in molecules. Two types of N-H...O bonds and one type of C-H...O bond have been identified. The value of the electron density at hydrogen bond critical points
Shenna M, Lapointe +3 more
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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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Theory developments and applications of next-generation QTAIM (NG-QTAIM)
2023Xing Nie +4 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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