The bonding and structures of lithium ion carbonyl complexes, Li⁺·(CO)1−3, were studied at the CCSD and MP2 levels of theories. A linear configuration is formed for the global minimum of the Li⁺·COand Li⁺·(CO)2 complexes with bond dissociation energies of 13.7 and 12.4 kcal mol−1, respectively. For the Li⁺·(CO)3 complex, a trigonal planar geometry is formed for the global minimum with a bond dissociation energy of 9.7 kcal mol−1.The computed sequential bond dissociation energies of Li⁺·(CO)n (n=1–3) complexes agreed with the experimental findings, in which the electrostatic energy plays an important role in the obtained trend.
