Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX0 (X, X0 = H, CH3) with Lithium Cation

IBON ALKORTA; JOSE ELGUERO; PATRICIO F. PROVASI; MARTA B. FERRARO

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Año: 2011 vol. 115 p. 7805 - 7810

1089-5639

A theoretical study of the 1:1 and 2:1 complexes of XOOX0 (X, X0 = H, CH3) with the lithium cation has been carried out by means of ab initio computational methods up to the MP2/aug-ccpVTZ level. The optical rotatory power andNMRparameters (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 2:1homo- and heterochiral complexes.