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

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