A DFT study on structural and bonding analysis of transition-metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I)

Abstract

The transition metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I) have been studied by DFT calculations using B3LYP level theory. From the NBO analysis, the MB sigma (σ) bonding donation is comparatively greater than the π bonding donation. The orbital interactions take place mainly from boron to metal via M ← BX σ donation. NBO analysis showed that the bond contribution from the metal atoms is lesser than that of boron atom which is similar to the carbonyl. From the WBI analysis the values of the MB bonds are comparatively larger than the values of MC bonds. The energy gap of HOMO-LUMO from the FMO analysis, which is in the range of 4.41 eV to 6.31 eV. From the Energy Decomposition Analysis (EDA), the investigated haloborylene complexes undoubtedly proved that the electrostatic interaction ΔEelstat is greater than the covalent bonding ΔEorb.