A revisit of the bond valence model makes it universal

Abstract

<p>The application of Pauling's principles to any type of chemical bond can be validated using recent quantum chemistry data (bond orders), thus making them universal.</p>

Statistical analysis of PN clusters in Mo/VFe protein crystals using a bond valence method toward their electronic structures

“…[37][38][39][40][41] It can be traced back historically to a proposal by Pauling. 42 It is a classic and valid approach for assessing the charge between a metal atom and its bound coordinated atoms, and has proved an effective method to evaluate the electron density in a delocalized system 43 and the oxidation states of metals in a metalloprotein. [44][45][46] Up to now, the crystallographic structures of MoFe proteins deposited in the PDB have supplied sufficient bond data for M-and P-clusters.…”

Evolution of the structure of MSnO3 (M = Ba, Sr) perovskites during hydrothermal synthesis and their photocatalytic activity

“…• in accordance with our estimates, in MSn(OH) 6 , the local balance of valences is noticeably broken for a number of atoms (primarily oxygen). When calculating bond valences, we used the optimized Pauling–Brown formula 29 where s ij is the valence of the bond of length l ij between atoms i and j , l 1 is the length of a single bond between the same atoms, and 0.307 is an empirical fitting parameter. The required interatomic distances were taken from the work of Mizoguchi et al 21 Calculations have shown that the sum of the bond valences formed by the cations is in good agreement with their oxidation states; however, some of the oxygen atoms are excessively or insufficiently bound (Table 4).…”

Redox Potential and Crystal Chemistry of Hexanuclear Cluster Compounds

“…Due to this mismatch, in order to realize bonding, the metal–metal bonds should be stretched, while the metal–ligand bonds should be compressed. For the TM 6 -clusters, the main factor that predicts the stretching of the TM-TM bonds (and the cluster size) is the size of the inner ligands, while influence of the outer ligands on the cluster size is relatively small [ 33 ]. The bond strains result in the valence discrepancy.…”