A Theoretical Study of Complex Formation between Formaldehyde and Lithium

Abstract

Abstract Ab initio SCF and CI calculations on the cationic and neutral complexes of formaldehyde and lithium are reported. For the cationic complex CH 2 O/Li + , the stabilization energy of 41.7 kcal/mol obtained from the SCF calculation increases to 51.6 kcal/mol if a configuration interaction is introduced. For the neutral complex CH 2 O − /Li + , the C 2 v ‐conformer of the 2 A 1 ‐state with the equilibrium bond distances of d(CO) = 1.23 Å and d (OLi) = 1.90 Å is calculated to be more stable than the 2 B 1 ‐state with d (CO) = 1.34 Å, and d (OLi) = 1.65 Å. Charge transfer and polarization effects upon complex formation are discussed.