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. 2020 Nov 3;26(67):15690–15699. doi: 10.1002/chem.202003768

Scheme 1.

Scheme 1

Representation of the orbital interactions between carbonyl ligands and TM(CO)5 complexes. Isosurfaces (at 0.03 Bohr−3/2) were generated by using the fragment analysis on Cr(CO)6 with Cr(CO)5 as one fragment and CO as the other fragment, computed at the ZORA‐BLYP/TZ2P level of theory.