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

doi:10.1007/s00214-018-2261-9

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

Kemisk Institut

10 Citationer (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.

Originalsprog	Engelsk
Artikelnummer	88
Tidsskrift	Theoretical Chemistry Accounts
Vol/bind	137
Udgave nummer	7
Antal sider	8
ISSN	1432-881X
DOI	https://doi.org/10.1007/s00214-018-2261-9
Status	Udgivet - 1 jul. 2018

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title = "The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water",

abstract = "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.",

keywords = "Faculty of Science, glycine, Solvent effects, NMR Spectroscopy, Chemical shifts, Density functional theory",

author = "Caputo, {Mar{\'i}a Cristina} and Provasi, {Patricio F.} and Sauer, {Stephan P. A.}",

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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 - 2018/7/1

Y1 - 2018/7/1

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

SN - 1432-881X

VL - 137

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 7

M1 - 88

ER -

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

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