Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation
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 consta...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v115_n26_p7805_Alkorta |
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todo:paper_10895639_v115_n26_p7805_Alkorta2023-10-03T16:04:43Z Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation Alkorta, I. Elguero, J. Provasi, P.F. Ferraro, M.B. 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 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v115_n26_p7805_Alkorta |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Alkorta, I. Elguero, J. Provasi, P.F. Ferraro, M.B. |
| author_facet |
Alkorta, I. Elguero, J. Provasi, P.F. Ferraro, M.B. |
| author_sort |
Alkorta, I. |
| title |
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
| title_short |
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
| title_full |
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
| title_fullStr |
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
| title_full_unstemmed |
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation |
| title_sort |
theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of xoox′ (x, x′ = h, ch3) with lithium cation |
| url |
http://hdl.handle.net/20.500.12110/paper_10895639_v115_n26_p7805_Alkorta |
| work_keys_str_mv |
AT alkortai theoreticalstudyofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcation AT elgueroj theoreticalstudyofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcation AT provasipf theoreticalstudyofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcation AT ferraromb theoreticalstudyofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcation |
| _version_ |
1782030671051489280 |