Abstract:
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. © 2011 American Chemical Society.
Registro:
Documento: |
Artículo
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Título: | Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
Autor: | Alkorta, I.; Elguero, J.; Provasi, P.F.; Ferraro, M.B. |
Filiación: | Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain Department of Physics, Northeastern University, IMIT, CONICET, Avenida Libertad 5500, W 3404 AAS Corrientes, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
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Palabras clave: | Ab initio; Chemical shielding; Indirect couplings; Lithium cations; Optical rotatory power; Theoretical study; Positive ions; Lithium; cation; lithium; article; chemistry; nuclear magnetic resonance spectroscopy; stereoisomerism; theoretical model; Cations; Lithium; Magnetic Resonance Spectroscopy; Models, Theoretical; Stereoisomerism |
Año: | 2011
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Volumen: | 115
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Número: | 26
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Página de inicio: | 7805
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Página de fin: | 7810
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DOI: |
http://dx.doi.org/10.1021/jp202912n |
Título revista: | Journal of Physical Chemistry A
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Título revista abreviado: | J Phys Chem A
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ISSN: | 10895639
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CODEN: | JPCAF
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CAS: | lithium, 7439-93-2; Cations; Lithium, 7439-93-2
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v115_n26_p7805_Alkorta |
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Citas:
---------- APA ----------
Alkorta, I., Elguero, J., Provasi, P.F. & Ferraro, M.B.
(2011)
. Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation. Journal of Physical Chemistry A, 115(26), 7805-7810.
http://dx.doi.org/10.1021/jp202912n---------- CHICAGO ----------
Alkorta, I., Elguero, J., Provasi, P.F., Ferraro, M.B.
"Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation"
. Journal of Physical Chemistry A 115, no. 26
(2011) : 7805-7810.
http://dx.doi.org/10.1021/jp202912n---------- MLA ----------
Alkorta, I., Elguero, J., Provasi, P.F., Ferraro, M.B.
"Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation"
. Journal of Physical Chemistry A, vol. 115, no. 26, 2011, pp. 7805-7810.
http://dx.doi.org/10.1021/jp202912n---------- VANCOUVER ----------
Alkorta, I., Elguero, J., Provasi, P.F., Ferraro, M.B. Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation. J Phys Chem A. 2011;115(26):7805-7810.
http://dx.doi.org/10.1021/jp202912n