Issue 25, 2020

A revisit of the bond valence model makes it universal

Abstract

The use of simple, intuitive equations to correlate the geometry of crystal structures with electron descriptors of chemical bonds and material structural stability is a great advantage of the Bond Valence Model (BVM), which is based on Pauling's principles of bond order (BO) conservation and exponential BO/bond length relationship. However, the high potential of BVM to be used as an important analytical tool was overlooked in recent inorganic chemistry due to its empirical character and serious restrictions for its application. Recent quantum chemistry data (BOs and electron densities at the bond critical points, ρc) enable us to establish the validity of the BVM to any type of chemical bonds, as well as a direct BO/ρc relationship. Such a BVM revisit overcomes most of the limitations anticipated previously for the model and thus makes it universal. This Perspective highlights the advance in model development, in particular its application to compounds with metal–metal bonds, which allows us to establish (i) a linear correlation between BOs and stretching force constants used as a measure of the bond strength and (ii) a quantitative description of the steric/electrostatic effects in cluster compounds enabling us to understand their nature and the influence of such effects on structural stability. Thus, using interatomic distances, the simple Pauling equation and empirical constants, it is possible to calculate effective BOs and predict stretching force constants and electron densities at the bond critical points in any complex compound, all of this at zero cost!

Graphical abstract: A revisit of the bond valence model makes it universal

Article information

Article type
Perspective
Submitted
05 Maijs 2020
Accepted
03 Jūn. 2020
First published
03 Jūn. 2020

Phys. Chem. Chem. Phys., 2020,22, 13839-13849

A revisit of the bond valence model makes it universal

E. Levi, D. Aurbach and C. Gatti, Phys. Chem. Chem. Phys., 2020, 22, 13839 DOI: 10.1039/D0CP02434A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements