Electronegativity and Bader's bond critical point

Abstract

The electronegativities (xp) of some 36 atoms/groups (including some 6 ionic ones) X are calculated from the atomic charges in the corresponding methyl species CHBX that were obtained by applying Bader's theory of atoms in molecules. The numerical values of the XI for the various groups studied are reasonable and correlate linearly with the two existing experimental scales for group electronegativity, Inamoto's i scale and the 'JCC (ortho-ipso) coupling constants in the monosubstituted benzenes, to satisfactory extents. The relations between the x$ values and some "critical properties" of the various CHBX molecules considered are also studied. It is suggested that in a molecule PX, rp/R where rp is the distance of Bader's critical point on the bond PX of length R from the atom P or the binding atom of the group P can be a very good measure of the electronegativity of the atom/group X .

A Comparative Experimental and Computational Study of Heterometallic Fe‐M (M = Cu, Ag, Au) Carbonyl Clusters Containing N‐Heterocyclic Carbene Ligands

“…The computed Fe‐(b.c.p. Fe‐M ) distances are 1.178 Å for 1 and 1.167 Å for 3 , while a meaningfully shorter distance was found for the Au derivative 5 (1.136 Å) . On the same basis, it might also be concluded that Fe‐Au bonds are stronger than Fe–Cu and Fe–Ag bonds, in agreement with the greater stability of 5 and 6 compared to 1 – 4 .…”

A copper(II) complex with a Cu–S8 bond. Attenuated total reflectance, electron paramagnetic resonance, resonance Raman and atoms-in-molecule calculations

“…A bond critical point (BCP) of the type (À3, 1) is located in the Cu-S bond. In Bader's theory, presence of a BCP ensures chemical bonding [27]. The electron density q at the BCP is 0.02 e Å À3 .…”

A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

“…32 Conforme as trajetórias do gradiente da densidade eletrônica se moldam para descrever um sistema químico, estas trajetórias não se originam do infinito, mas de um ponto localizado entre dois atratores, os chamados Pontos Críticos de Ligação (BCPBond Critical Point). 33 A identificação dos BCP foi apresentada como uma proposta evolutiva aos conceitos da população de recobrimento equivalente de Mulliken, 34 a qual foi usada durante muito tempo em estudos de ligações químicas e interações intermoleculares. 35 Quando duas trajetórias de ∇r direcionadas aos núcleos são formadas a partir de um único BCP, estas são chamadas de Linhas Interatômicas (ILInteratomic Lines) 36 ou Trajetórias de Ligação (BP -Bond Path).…”