Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study

• Published in: Computational and theoretical chemistry Vol. 1233; p. 114514
• Main Authors: Immanuel, Selvaraj, Nishalini, Selvaraj, Manivarman, S., Paularokiadoss, Francisxavier, Bhakiaraj, D., Christopher Jeyakumar, Thayalaraj
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2024
• Subjects: Carbonyl; EDA; FMO; Tin chalcogenide; WBI; Tin chalcogenide; FMO; EDA; Carbonyl; WBI
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114514

[Display omitted] •Novel alternative ligand (SnX) to carbonyl is explored using DFT methods.•The axial and equatorial isomers of [Fe(CO)4(SnX)] (X = O, S, Se, Te) complexes studied.•The equatorial isomers of [Fe(CO)4(SnX)] complexes comparatively more stable than axial isomer.•NBO, WBI and EDA analysis is performed on these complexes to predict the bonding pattern.•[Fe(CO)4(SnX)] bonding nature was analyzed and found it has more σ-bonding less π-back bonding compared to carbonyls. Quantum mechanical DFT calculations were performed on the Fe(CO)5 and for the axial and equatorial isomers of [Fe(CO)4(SnX)] (X = O, S, Se, Te) complexes. The equatorial isomer of [Fe(CO)4(SnX)] complexes is more stable than the axial isomer using energetic values. These complexes' bonding nature is analysed by NPA and EDA results. The bond index of the bond between Fe and SnX is provided by the WBI analysis. The FMO studies of these complexes show lesser HOMO-LUMO energy gaps in the values of 4.00 to 4.76 eV than that of [Fe(CO)5]. From the NBO analysis, the contribution to the bond formation of the Sn atom to the Fe-Sn bond is greater than that of the Fe atom. Similar contributions are seen in the carbonyl group (in the Fe-C bond), although the contribution of the carbon atom is larger than that of the tin atom.