J. Phys. Chem. A, 115, 7805-7810 (2011)

DOI: 10.1021/jp202912n

Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX' (X, X' = H, CH3) with Lithium Cation

A theoretical study of the 1:1 and 2:1 complexes of XOOX′ (X, X′ = H, CH3) with the lithium cation has been carried out by means of ab initio computational methods up to the MP2/aug-cc-pVTZ level. The optical rotatory power and NMR parameters (absolute chemical shielding and indirect coupling constants) have been calculated. In addition, the racemization barriers within the complexes formed have been evaluated. Special attention has been paid concerning the differences between the 2:1 homo- and heterochiral complexes.