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

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
Publicado: 2018
Materias:
Chemical shift
PCM
pcSseg-2 basis sets
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v137_n7_p_Caputo
http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v137_n7_p_Caputo
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spelling paper:paper_1432881X_v137_n7_p_Caputo2023-06-08T16:14:17Z The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v137_n7_p_Caputo 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
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.
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
publishDate 2018
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v137_n7_p_Caputo
http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo
_version_ 1768546412629327872

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