Artículo

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

Caputo, Maria CristinaIcon ; Provasi, Patricio FedericoIcon ; Sauer, Stephan P. A.
Fecha de publicación: 06/2018
Editorial: Springer
Revista: Theoretical Chemistry Accounts
ISSN: 1432-881X
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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.
Palabras clave: Chemical shift , PCM , pcSseg-2 basis sets
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/86364
URL: http://link.springer.com/10.1007/s00214-018-2261-9
DOI: http://dx.doi.org/10.1007/s00214-018-2261-9
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
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
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