Abstract
The concepts of bond strength and bond order are at the very heart of chemistry. Nevertheless, the study of local mechanical bond strengths in large polyatomic molecules is a nontrivial task. In a recent publication, Peters and Lehnert et al. [Inorg. Chem. 2020, 59 (20), 14967-14982] found a quite strong (reverse) dative Fe···B bond for a synthesized low-spin {FeNO}10 complex supported by an ambiphilic trisphosphineborane ligand. Their conclusion was, among other criteria, based on a surprisingly high Fe-B force constant of 1.56 mdyn/Å. Nevertheless, this high value might be based on numerical ambiguities of (rigid) real-space force constants, a flaw, that may affect many other combined spectroscopic and electronic structure studies.
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