Our
paper: Computations of IR spectra of some transition metal carbonyls and model
clusters of nickel oxide with carbon monoxide. Journal of Molecular
Structure1241(11):130439. DOI:10.1016/j.molstruc.2021.130439
We investigated some carbonyls, compounds like this:
We computed the IR spectra of several carbonyls and built the correlation between the theoretical and experimental positions of the bands corresponding to CO-stretching mode:
The marked points are not carbonyls but a Ni4O4..CO complex which serves as a model for CO chemisorbed on nicked oxide. These correlations allow us to confirm the assumption that the IR
spectrum bands above 2000 cm–1 correspond to CO bound to the metal atom
linearly, and bands below 2000 cm–1 correspond to CO forming a bridged bond
with two metal atoms.
