Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation |
| |
| Authors: | Alkorta Ibon Elguero José Provasi Patricio F Ferraro Marta B |
| |
| Institution: | Instituto de Qui?mica Me?dica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es |
| |
| Abstract: | A theoretical study of the 1:1 and 2:1 complexes of XOOX' (X, X' = H, CH(3)) 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. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
