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

María Cristina Caputo, Patricio F. Provasi, Stephan P. A. Sauer

10 Citations (Scopus)
26 Downloads (Pure)

Abstract

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.
Original languageEnglish
Article number88
JournalTheoretical Chemistry Accounts
Volume137
Issue number7
Number of pages8
ISSN1432-881X
DOIs
Publication statusPublished - 1 Jul 2018

Keywords

  • Faculty of Science
  • glycine
  • Solvent effects
  • NMR Spectroscopy
  • Chemical shifts
  • Density functional theory

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