Theoretical insight of substituent effect in para substituted Fe(CO)4 –pyridine complexes

Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexeshave been studied on the basis of DFT quantum-chemical calculations. The followingsubstituents were taken into consideration: NO2, CN, CHO, F, H, CH3 , and OH.Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms inMolecules topological analysis of electron density. It has been found that the substituents inposition4 of the pyridine ring influence the Fe–N bond of Fe(CO)4 –pyridine complex in asystematic manner, as a result of with, the pyridine moiety has a diversified ability ofparticipating in the interaction with the Fe atom of Fe(CO)4 moiety. It has also been found,that the electron withdrawing substituents additionally stabilize the Fe–N bond, whereas theelectron donating ones weaken it. The substituent effect mainly affects the component of theFe–N bond.

کلیدواژه ها:

complexes ، Fe–N bond ، DFT ، Fe(CO)4–pyridine