The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
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The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water. / Caputo, María Cristina; Provasi, Patricio F.; Sauer, Stephan P. A.
I: Theoretical Chemistry Accounts, Bind 137, Nr. 7, 88, 2018.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
AU - Caputo, María Cristina
AU - Provasi, Patricio F.
AU - Sauer, Stephan P. A.
PY - 2018
Y1 - 2018
N2 - We present the results of a computational study of the NMR propertiesof glycine in water solution at the level of density functional theoryemploying 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 PCMwith additional explicit water molecules hydrogen bonded to the solute. Weobserve that the solvent causes considerable changes in the predicted magneticshieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
AB - We present the results of a computational study of the NMR propertiesof glycine in water solution at the level of density functional theoryemploying 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 PCMwith additional explicit water molecules hydrogen bonded to the solute. Weobserve that the solvent causes considerable changes in the predicted magneticshieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
KW - Faculty of Science
KW - glycine
KW - Solvent effects
KW - NMR Spectroscopy
KW - Chemical shifts
KW - Density functional theory
U2 - 10.1007/s00214-018-2261-9
DO - 10.1007/s00214-018-2261-9
M3 - Journal article
VL - 137
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 7
M1 - 88
ER -
ID: 196215118