Substituent effect in para substituted Cr(CO)5-pyridine complexes

Systematic studies on the substituent effect in para substituted Cr(CO)5-pyridine complexes have been performed on the basis of DFT quantum-chemical calculations, Atoms in Molecules topological analysis of electron density and analysis of substituent constants. A set of substituents have been taken into consideration: NO, NO2, CN, CHO, F, H, CH3, OCH3, OH and NH2. It has been found that the electron withdrawing substituents additionally stabilize the Cr-N bond, whereas the electron donating ones weaken this bond. The substituent effect mainly affects the π-component of the Cr-N bond.