ISSN:
0018-019X
Keywords:
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 C2v-conformer of the 2A1-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 2B1-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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hlca.19780610335
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