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

descriptionPublicationkeyboard_double_arrow_right Article 07 Jun 2011 Spain English Publisher:American Chemical Society (ACS)Journal:The Journal of Physical Chemistry A, volume 115, pages 7,805-7,810 (issn: 1089-5639, eissn: 1520-5215,

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Authors: Alkorta, Ibon; Elguero, José; Provasi, Patricio F.; Ferraro, Marta B.;

doi: 10.1021/jp202912n

pmid: 21604681

handle: 10261/64353

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

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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.

Country

Spain

Related Organizations

Spanish National Research Council
Spain
National Scientific and Technical Research Council
Argentina
Facultad de Ciencias Agrarias y Forestales
Argentina
Instituto de Química Médica
Spain
University of Buenos Aires
Argentina

Keywords

Magnetic Resonance Spectroscopy, Cations, Stereoisomerism, Lithium, Models, Theoretical

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