Physics

Bond length

Cluster (spacecraft)

Organic chemistry

Mathematics

Crystallography

Crystal structure

Density functional theory

Catalysis

Mathematical analysis

Computational chemistry

Excited state

Atomic physics

Maxima and minima

Coupled cluster

Chemistry

Materials science

Programming language

Molecule

Singlet state

Computer science

Carbon monoxide

Biochemistry

Binding energy

ChemistrySelect

Ru3(CO)12 was systematically de-ligated computationally and the energetic minima for all structures were calculated using density functional theory at the M06/SDD/cc-pvdz level of theory. The lowest energy electronic configuration of the clusters Ru3(CO)12 to Ru3(CO)3 was found to be a singlet state, while for Ru3(CO)2, Ru3(CO)1 and Ru3 the minimum spin state was predicted to be quintet, septet, and nonet, respectively. The CO binding energies for all structures was found to increase approximately linearly with de-ligation from Ru3(CO)12 to Ru3(CO)5, whereupon the binding energy decreased from this structure to Ru3CO. The average bond length of terminally bound CO ligands on each cluster was found to be larger than free carbon monoxide in all cases, and increased from 1.147 Å for Ru3(CO)12, to 1.161 Å for Ru3CO.

A Systematic Density Functional Theory Study of the Complete De-ligation of Ru<sub>3</sub>(CO)<sub>12</sub>

A Systematic Density Functional Theory Study of the Complete De-ligation of Ru3(CO)12

A Systematic Density Functional Theory Study of the Complete De-ligation of Ru₃(CO)₁₂