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 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.
OriginalsprogEngelsk
Artikelnummer88
TidsskriftTheoretical Chemistry Accounts
Vol/bind137
Udgave nummer7
Antal sider8
ISSN1432-881X
DOI
StatusUdgivet - 2018

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