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Distinguishing Bonds

Martin Rahm (Institutionen för kemi och kemiteknik, Fysikalisk kemi) ; Roald Hoffmann
Journal of the American Chemical Society (0002-7863). Vol. 138 (2016), p. 3731–3744.
[Artikel, refereegranskad vetenskaplig]

The energy change per electron in a chemical or physical transformation, ΔE/n, may be expressed as Δχ̅ + Δ(VNN + ω)/n, where Δχ̅ is the average electron binding energy, a generalized electronegativity, ΔVNN is the change in nuclear repulsions, and Δω is the change in multielectron interactions in the process considered. The last term can be obtained by the difference from experimental or theoretical estimates of the first terms. Previously obtained consequences of this energy partitioning are extended here to a different analysis of bonding in a great variety of diatomics, including more or less polar ones. Arguments are presented for associating the average change in electron binding energy with covalence, and the change in multielectron interactions with electron transfer, either to, out, or within a molecule. A new descriptor Q, essentially the scaled difference between the Δχ̅ and Δ(VNN + ω)/n terms, when plotted versus the bond energy, separates nicely a wide variety of bonding types, covalent, covalent but more correlated, polar and increasingly ionic, metallogenic, electrostatic, charge-shift bonds, and dispersion interactions. Also, Q itself shows a set of interesting relations with the correlation energy of a bond.

Nyckelord: chemical bonding, chemical descriptors, experimental quantum chemistry



Denna post skapades 2017-05-04. Senast ändrad 2017-09-14.
CPL Pubid: 249113

 

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Institutioner (Chalmers)

Institutionen för kemi och kemiteknik, Fysikalisk kemi

Ämnesområden

Kemi
Kvantkemi

Chalmers infrastruktur