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)
Francisxavier Paularokiadoss, Alagan Sekar, Thayalaraj Christopher Jeyakumar
Topics & Concepts
Natural bond orbitalChemistryTransition metalCovalent bondCrystallographyBoronMetalAtom (system on chip)Sigma bondHOMO/LUMOComputational chemistryPhysical chemistryDensity functional theoryMoleculeOrganic chemistryEmbedded systemComputer scienceCatalysisCrystallography and molecular interactionsMetal-Organic Frameworks: Synthesis and ApplicationsCarbon dioxide utilization in catalysis