The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
- Autores
- Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina - Materia
-
Chemical shift
PCM
pcSseg-2 basis sets - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/86364
Ver los metadatos del registro completo
id |
CONICETDig_c4642a691b99a0a7876b1c0107c27f53 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/86364 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
network_name_str |
CONICET Digital (CONICET) |
spelling |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in waterCaputo, Maria CristinaProvasi, Patricio FedericoSauer, Stephan P. A.Chemical shiftPCMpcSseg-2 basis setshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We 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.<br />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.Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaSpringer2018-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/86364Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-961432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00214-018-2261-9info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-018-2261-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:50:29Zoai:ri.conicet.gov.ar:11336/86364instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:50:29.63CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water |
title |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water |
spellingShingle |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water Caputo, Maria Cristina Chemical shift PCM pcSseg-2 basis sets |
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 |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water |
dc.creator.none.fl_str_mv |
Caputo, Maria Cristina Provasi, Patricio Federico Sauer, Stephan P. A. |
author |
Caputo, Maria Cristina |
author_facet |
Caputo, Maria Cristina Provasi, Patricio Federico Sauer, Stephan P. A. |
author_role |
author |
author2 |
Provasi, Patricio Federico Sauer, Stephan P. A. |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Chemical shift PCM pcSseg-2 basis sets |
topic |
Chemical shift PCM pcSseg-2 basis sets |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
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.<br />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. Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina |
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.<br />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. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-06 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/86364 Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-96 1432-881X CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/86364 |
identifier_str_mv |
Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-96 1432-881X CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00214-018-2261-9 info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-018-2261-9 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Springer |
publisher.none.fl_str_mv |
Springer |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
_version_ |
1844613556241170432 |
score |
13.070432 |