MO rationalization of the synthesis and structure of V(N-2,6-(Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) complex

The sodium amalgam reduction of the compound V(N-2,6-(Pr2C6H3)-Pr-i)Cl-3(dm e) in the presence of PMe3, under CO (2-3 atm), gives the complex V(N-2,6-( Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) (1). Spectroscopic data for 1 suggest a tr aits, trans configuration of the CO and PMe3 ligands. Density functional th eory (DFT) calculations were carried out in order to verify the proposed st ructure 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 r eaction that yields 1 also support the preferential formation of the trans, trans isomer.