Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study

Abstract

The axial, as well as the equatorial forms of [Fe(CO)4(GeX); where X represents chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory. According to the study of total energy, equatorial variants are usually more stable when compared with the axially substituted ones. The bonding characteristics of these complexes were revealed by the NPA and EDA analyses. The bond index for the M-GeX bond was discovered by the WBI analysis. According to the FMO study, the complexes HOMO-LUMO energy gap varied from 4.38 to 4.73 eV, which is less than that of Fe(CO)5. NBO study revealed that the contribution from Fe atoms for the Fe-Ge bond is less than Ge. Additionally, it is revealed that a similar impact is observed on the carbonyl group (in the Fe-C bond); however, the contribution from carbon is greater than the Ge.

Keywords

• Carbonyl
• Iron
• Germanium chalcogenide
• Energy decomposition analysis
• Density functional theory