A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

• Published in: Computational and theoretical chemistry Vol. 1226; p. 114214
• Main Authors: Vetri, Palani, Paularokiadoss, Francisxavier, Celaya, Christian A., Mary Novena, L., Thomas, Jisha Mary, Christopher Jeyakumar, Thayalaraj
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2023
• Subjects: Carbonyl; DFT (density functional theory); NBO; Silicon chalcogenides; WBI; DFT (density functional theory); Silicon chalcogenides; NBO; Carbonyl; WBI
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114214

[Display omitted] •Theoretical study of Silicon Chalcogenides.•The M-Si σ-bonding orbitals are polarized toward the metal atom.•The M-Si bonds have higher degree of ionic character.•The NBO analysis indicates that the SiX is a good sigma donor when compared with the carbonyl (CO).•The four BCPs around the metallic center is Positive. DFT calculations using the B3LYP level of the theory have been done for transition metal carbonyls [M(CO)4] with terminal Silicon Chalcogenides (SiX) complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te). The theoretical investigation regarding the bonding nature of these transition metal carbonyls with terminal SiX complexes has been obtained from the natural population analysis NPA and natural bond order NBO analysis. Wiberg bond indices WBI analysis reveals the bond index of the M-SiX bond. From the frontier molecular orbital FMO analysis, we have predicted the energy gap of (highest occupied molecular orbital) HOMO-LUMO (lowest unoccupied molecular orbital) is in the range of 4.19 eV to 6.31 eV. NBO analysis shows the bond contribution from the M (M = Ni, Pd, and Pt) atom is lesser than that of the Si atom.