The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
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Documents
- TCAC-S-18-00117-R1
Accepted author manuscript, 1.02 MB, PDF document
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.
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 language | English |
|---|---|
| Article number | 88 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 137 |
| Issue number | 7 |
| Number of pages | 8 |
| ISSN | 1432-881X |
| DOIs | |
| Publication status | Published - 2018 |
- Faculty of Science - glycine, Solvent effects, NMR Spectroscopy, Chemical shifts, Density functional theory
Research areas
Links
- https://rdcu.be/UXcB
Final published version
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ID: 196215118