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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Autores principales: Asciutto, E., Crespo, A., Estrin, D.A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
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spelling todo:paper_00092614_v353_n1-2_p178_Asciutto2023-10-03T14:08:18Z Thermal and solvent effects on the coordination structure of LiA1H4: A computational study Asciutto, E. Crespo, A. Estrin, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Asciutto, E.
Crespo, A.
Estrin, D.A.
spellingShingle Asciutto, E.
Crespo, A.
Estrin, D.A.
Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
author_facet Asciutto, E.
Crespo, A.
Estrin, D.A.
author_sort Asciutto, E.
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
url http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
work_keys_str_mv AT asciuttoe thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
AT crespoa thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
AT estrinda thermalandsolventeffectsonthecoordinationstructureoflia1h4acomputationalstudy
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