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Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
(American Chemical Society, 2011-07)
This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the ...
Two three-electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states
(John Wiley and Sons Inc, 2024)
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
(American Institute of Physics, 2014-05)
Two-electron three-center bonding interactions in organic ions like methonium (CH
+
5
), ethonium (C2H
+
7
), and protonated alkanes n−C4H
+
11
isomers (butonium cations) are described and characterized within ...
Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
(American Chemical Society, 2009-12)
Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is ...
Topological population analysis and pairing/unpairing electron distribution evolution: Atomic B3+ cluster bending mode, a case study
(Elsevier Science Inc., 2020-11)
Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3+. The bending movement is described in detail through ...
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
(John Wiley & Sons Inc, 2016-12)
A detailed theoretical description of metal?ligand interactions in the case of the simple isoelectronic transition metal series Ni, Cu+, Zn2 and one C2H4 ligand is presented. This task is performed in terms of the local ...
Effect of ceramic surface treatment on the shear bond strength of a resin cement to different ceramic systems
(2012-09-01)
This study evaluated three surface treatments and their effects on the shear bond strength between a resin cement and one of three ceramics. The ceramic surfaces were evaluated with scanning electron microscopy (SEM ) as ...
Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
(American Chemical Society, 2007-12)
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively ...
Effect of ceramic surface treatment on the shear bond strength of a resin cement to different ceramic systems
(2012-09-01)
This study evaluated three surface treatments and their effects on the shear bond strength between a resin cement and one of three ceramics. The ceramic surfaces were evaluated with scanning electron microscopy (SEM ) as ...