Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX鈥?(X, X鈥?= H, CH3) with Lithium Cation
详细信息 查看全文
- 作者：Ibon Alkorta ; Jose虂 Elguero ; Patricio F. Provasi ; Marta B. Ferraro
- 刊名：Journal of Physical Chemistry A
- 出版年：2011
- 出版时间：July 7, 2011
- 年：2011
- 卷：115
- 期：26
- 页码：7805-7810
- 全文大小：767K
- 年卷期：v.115,no.26(July 7, 2011)
- ISSN：1520-5215
文摘
A theoretical study of the 1:1 and 2:1 complexes of XOOX鈥?(X, X鈥?= 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.