The sodium amalgam reduction of the compound V(N-2,6-iPr2C6H3)Cl3(dme) in the presence
of PMe3, under CO (2−3 atm), gives the complex V(N-2,6-iPr2C6H3)Cl(CO)2(PMe3)2 (1).
Spectroscopic data for 1 suggest a trans, trans configuration of the CO and PMe3 ligands.
Density functional theory (DFT) calculations were carried out in order to verify the proposed
structure of 1. The adoption of the trans,trans geometry is preferred on the basis of steric
arguments. DFT studies of the last steps in the reduction reaction that yields 1 also support
the preferential formation of the trans,trans isomer.