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

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Standard

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

Harvard

Caputo, MC, Provasi, PF & Sauer, SPA 2018, 'The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water', Theoretical Chemistry Accounts, bind 137, nr. 7, 88. https://doi.org/10.1007/s00214-018-2261-9

APA

Caputo, M. C., Provasi, P. F., & Sauer, S. P. A. (2018). The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water. Theoretical Chemistry Accounts, 137(7), [88]. https://doi.org/10.1007/s00214-018-2261-9

Vancouver

Caputo MC, Provasi PF, Sauer SPA. The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water. Theoretical Chemistry Accounts. 2018;137(7). 88. https://doi.org/10.1007/s00214-018-2261-9

Author

Caputo, María Cristina ; Provasi, Patricio F. ; Sauer, Stephan P. A. / The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water. I: Theoretical Chemistry Accounts. 2018 ; Bind 137, Nr. 7.

Bibtex

@article{67f7d47bf06444008c22480b371583b3,
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.}",
year = "2018",
doi = "10.1007/s00214-018-2261-9",
language = "English",
volume = "137",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer",
number = "7",

}

RIS

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