Is it True That the Normal Valence‐Length Correlation Is Irrelevant for Metal–Metal Bonds? |
| |
| Authors: | Dr Vijay Singh Dr Mudit Dixit Dr Monica Kosa Prof Dan Thomas Major Prof Elena Levi Prof?Dr Doron Aurbach |
| |
| Institution: | Department of Chemistry and, the Lise Meitner-Minerva Center of Computational Quantum Chemistry, Bar-Ilan University, Ramat-Gan, Israel |
| |
| Abstract: | The most intriguing feature of metal–metal bonds in inorganic compounds is an apparent lack of correlation between the bond order and the bond length. In this study, we combine a variety of literature data obtained by quantum chemistry and our results based on the empirical bond valence model (BVM), to confirm for the first time the existence of a normal exponential correlation between the effective bond order (EBO) and the length of the metal–metal bonds. The difference between the EBO and the formal bond order is attributed to steric conflict between the (TM)n cluster (TM=transition metal) and its environment. This conflict, affected mainly by structural type, should cause high lattice strains, but electron redistribution around TM atoms, evident from the BVM calculations, results in a full or partial strain relaxation. |
| |
| Keywords: | bond length bond order bond strains cluster compounds computational chemistry metal– metal bonds |
|
|
