Solvation and structure of LiAIH4 in ethereal solvents

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The nature of the solute species present in ethereal solutions of LiAIH4 is of crucial importance for understanding the mechanisms for the reduction of ketones and other functional groups by LiAIH4. We have employed a combination of theoretical and experimental techniques to investigate the structur...

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Detalles Bibliográficos
Autor principal: Bikiel, D.E
Otros Autores: Di Salvo, F., González Lebrero, M.C, Doctorovich, F., Estrin, D.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2005
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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024 7 |2 scopus  |a 2-s2.0-23244464590 
024 7 |2 cas  |a aluminum lithium hydride, 16853-85-3; dimethyl ether, 115-10-6; tetrahydrofuran, 109-99-9; Aluminum Compounds; dimethyl ether, 115-10-6; Furans; lithium aluminum hydride, 16853-85-3; Lithium Compounds; Methyl Ethers; Solvents; tetrahydrofuran, 109-99-9 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
030 |a INOCA 
100 1 |a Bikiel, D.E. 
245 1 0 |a Solvation and structure of LiAIH4 in ethereal solvents 
260 |c 2005 
270 1 0 |m Doctorovich, F.; Departamento de Quimica Inorganica, Analitica Y Quimica Fisica - INQUIMAE-CONICET, Facultad de Ciencias Exactas Y Naturales, Pabellón 2, C1428EHA, Buenos Aires, Argentina; email: doctorovich@qi.fcen.uba.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a The nature of the solute species present in ethereal solutions of LiAIH4 is of crucial importance for understanding the mechanisms for the reduction of ketones and other functional groups by LiAIH4. We have employed a combination of theoretical and experimental techniques to investigate the structure of LiAIH4 in ethereal solutions. Using complexation agents, we measured the IR spectra of LiAIH4 and AIH4- in tetrahydrofuran (THF). Hybrid quantum-classical (QM-MM) simulations have also been carried out to compute the IR spectra of associated and dissociated LiAIH4 species and the free-energy profile for the dissociation process in solution. Our experimental estimate of the dissociation constant in THF is 0.021 ± 0.002, while the predicted computational value corresponding to a model dimethyl ether solvent is 0.001. The free-energy profile shows only one minimum corresponding to a contact ion pair at a Li-AI separation distance of 3.0 Å. These results are consistent with the fact that LiAIH4 is essentially associated in ethereal solutions forming contact ion pairs. © 2005 American Chemical Society.  |l eng 
593 |a Departamento de Quimica Inorganica, Analitica Y Quimica Fisica - INQUIMAE-CONICET, Facultad de Ciencias Exactas Y Naturales, Pabellón 2, C1428EHA, Buenos Aires, Argentina 
690 1 0 |a ALUMINUM DERIVATIVE 
690 1 0 |a ALUMINUM LITHIUM HYDRIDE 
690 1 0 |a DIMETHYL ETHER 
690 1 0 |a ETHER DERIVATIVE 
690 1 0 |a FURAN DERIVATIVE 
690 1 0 |a LITHIUM DERIVATIVE 
690 1 0 |a SOLVENT 
690 1 0 |a TETRAHYDROFURAN 
690 1 0 |a ARTICLE 
690 1 0 |a CHEMICAL MODEL 
690 1 0 |a CHEMICAL STRUCTURE 
690 1 0 |a CHEMISTRY 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a SOLUBILITY 
690 1 0 |a X RAY CRYSTALLOGRAPHY 
690 1 0 |a ALUMINUM COMPOUNDS 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a CRYSTALLOGRAPHY, X-RAY 
690 1 0 |a FURANS 
690 1 0 |a LITHIUM COMPOUNDS 
690 1 0 |a METHYL ETHERS 
690 1 0 |a MODELS, CHEMICAL 
690 1 0 |a MODELS, MOLECULAR 
690 1 0 |a SOLUBILITY 
690 1 0 |a SOLVENTS 
700 1 |a Di Salvo, F. 
700 1 |a González Lebrero, M.C. 
700 1 |a Doctorovich, F. 
700 1 |a Estrin, D.A. 
773 0 |d 2005  |g v. 44  |h pp. 5286-5292  |k n. 15  |p Inorg. Chem.  |x 00201669  |w (AR-BaUEN)CENRE-60  |t Inorganic Chemistry 
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856 4 0 |u https://doi.org/10.1021/ic050330q  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00201669_v44_n15_p5286_Bikiel  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v44_n15_p5286_Bikiel  |y Registro en la Biblioteca Digital 
961 |a paper_00201669_v44_n15_p5286_Bikiel  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
963 |a VARI 
999 |c 64983 

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