Thermal and solvent effects on the coordination structure of LiA1H4: A computational study

We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock (HF), Moller-Plesset (MP2), and DFT electronic structure calculations coupled to the PCM solvation model. We found that the dimer is the most relevant species in vacuum but that a significant fraction o...

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Detalles Bibliográficos
Autores principales: Asciutto, Eliana, Crespo, Alejandro, Estrin, Dario Ariel
Publicado: 2002
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v353_n1-2_p178_Asciutto
http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v353_n1-2_p178_Asciutto
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spelling paper:paper_00092614_v353_n1-2_p178_Asciutto2023-06-08T14:33:44Z Thermal and solvent effects on the coordination structure of LiA1H4: A computational study Asciutto, Eliana Crespo, Alejandro Estrin, Dario Ariel We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock (HF), Moller-Plesset (MP2), and DFT electronic structure calculations coupled to the PCM solvation model. We found that the dimer is the most relevant species in vacuum but that a significant fraction of monomeric species may exist in solution. Monte Carlo simulations of isolated and solvated LiA1H4 have also been performed to investigate structural changes with temperature and solvation. The predominant species in both vacuum and solution simulations at 300 K was found to be the bidentate isomer, in agreement with the PCM calculations. © 2002 Elsevier Science B.V. All rights reserved. Fil:Asciutto, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Crespo, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v353_n1-2_p178_Asciutto http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock (HF), Moller-Plesset (MP2), and DFT electronic structure calculations coupled to the PCM solvation model. We found that the dimer is the most relevant species in vacuum but that a significant fraction of monomeric species may exist in solution. Monte Carlo simulations of isolated and solvated LiA1H4 have also been performed to investigate structural changes with temperature and solvation. The predominant species in both vacuum and solution simulations at 300 K was found to be the bidentate isomer, in agreement with the PCM calculations. © 2002 Elsevier Science B.V. All rights reserved.
author Asciutto, Eliana
Crespo, Alejandro
Estrin, Dario Ariel
spellingShingle Asciutto, Eliana
Crespo, Alejandro
Estrin, Dario Ariel
Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
author_facet Asciutto, Eliana
Crespo, Alejandro
Estrin, Dario Ariel
author_sort Asciutto, Eliana
title Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
title_short Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
title_full Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
title_fullStr Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
title_full_unstemmed Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
title_sort thermal and solvent effects on the coordination structure of lia1h4: a computational study
publishDate 2002
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v353_n1-2_p178_Asciutto
http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
work_keys_str_mv AT asciuttoeliana thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
AT crespoalejandro thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
AT estrindarioariel thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
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