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- Title
A Theoretical Study of Complex Formation between Formaldehyde and Lithium.
- Authors
Ha, Tae-Kyu; Wild, Urs P.; Kühne, René O.; Loesch, Charles; Schaffhauser, Thierry; Stachel, Johanna; Wokaun, Alexander
- Abstract
Ab initio SCF and CI calculations on the cationic and neutral complexes of formaldehyde and lithium are reported. For the cationic complex CH2O/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 CH2O−/Li+, the C2 v-conformer of the 2A1-state with the equilibrium bond distances of d(CO) = 1.23 Å and d (OLi) = 1.90 Å is calculated to be more stable than the 2B1-state with d (CO) = 1.34 Å, and d (OLi) = 1.65 Å. Charge transfer and polarization effects upon complex formation are discussed.
- Publication
Helvetica Chimica Acta, 1978, Vol 61, Issue 3, p1193
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/hlca.19780610335