The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

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We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with add...

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Detalles Bibliográficos
Autores principales:	Caputo, M.C., Provasi, P.F., Sauer, S.P.A.
Formato:	JOUR
Materias:	Chemical shift PCM pcSseg-2 basis sets
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_1432881X_v137_n7_p_Caputo
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spelling	todo:paper_1432881X_v137_n7_p_Caputo2023-10-03T16:14:08Z The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water Caputo, M.C. Provasi, P.F. Sauer, S.P.A. Chemical shift PCM pcSseg-2 basis sets We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute. We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Chemical shift PCM pcSseg-2 basis sets
spellingShingle	Chemical shift PCM pcSseg-2 basis sets Caputo, M.C. Provasi, P.F. Sauer, S.P.A. The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
topic_facet	Chemical shift PCM pcSseg-2 basis sets
description	We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute. We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature.
format	JOUR
author	Caputo, M.C. Provasi, P.F. Sauer, S.P.A.
author_facet	Caputo, M.C. Provasi, P.F. Sauer, S.P.A.
author_sort	Caputo, M.C.
title	The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_short	The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_full	The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_fullStr	The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_full_unstemmed	The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_sort	role of explicit solvent molecules in the calculation of nmr chemical shifts of glycine in water
url	http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo
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The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

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