The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles. / Zahn, Sarah L. V.; Hammerich, Ole; Hansen, Poul Erik; Sauer, Stephan P. A.

In: Journal of Computational Chemistry, Vol. 42, No. 18, 25.05.2021, p. 1248-1262.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Zahn, SLV, Hammerich, O, Hansen, PE & Sauer, SPA 2021, 'The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles', Journal of Computational Chemistry, vol. 42, no. 18, pp. 1248-1262. https://doi.org/10.1002/jcc.26540

APA

Zahn, S. L. V., Hammerich, O., Hansen, P. E., & Sauer, S. P. A. (2021). The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles. Journal of Computational Chemistry, 42(18), 1248-1262. https://doi.org/10.1002/jcc.26540

Vancouver

Zahn SLV, Hammerich O, Hansen PE, Sauer SPA. The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles. Journal of Computational Chemistry. 2021 May 25;42(18):1248-1262. https://doi.org/10.1002/jcc.26540

Author

Zahn, Sarah L. V. ; Hammerich, Ole ; Hansen, Poul Erik ; Sauer, Stephan P. A. / The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles. In: Journal of Computational Chemistry. 2021 ; Vol. 42, No. 18. pp. 1248-1262.

Bibtex

@article{194f8d7965da4b31a7fe72b39cb9357a,
title = "The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles",
abstract = "The prediction of 13C chemical shifts can be challenging with density functionaltheory (DFT). In this study 39 different functionals and 3 different basis sets were tested on three neutral alkylpyrroles and their corresponding protonated species. The calculated shielding constants were compared to experimental data and results from previous calculations at the MP2. We find that the meta-hybrid functional TPSSh with either the Pople style basis set 6-311++G(2d,p) or the polarization consistent basis set pcSseg-1 gives the best results for the 13C chemical shifts, whereas for the 1H chemical shifts it is the TPSSh functional with either the 6-311++G(2d,p) or pcSseg-2 basis set. Including an explicit solvent molecule hydrogen bonded to NH in the alkylpyrroles improves the results slightly for the 13C chemical shifts. On the other hand, for 1H chemical shifts the opposite is true. Compared to calculations at the MP2 level none of the DFT functionals can compete with MP2 for the 13C chemical shifts but for the 1H chemical shifts the investigated DFT functionals are shown to give better agreement with experiment than MP2 calculations.",
keywords = "Faculty of Science, density functional theory, DFT calculation, chemical shift, Chemical shielding, NMR spectroscopy, alkylpyrroles",
author = "Zahn, {Sarah L. V.} and Ole Hammerich and Hansen, {Poul Erik} and Sauer, {Stephan P. A.}",
year = "2021",
month = may,
day = "25",
doi = "10.1002/jcc.26540",
language = "English",
volume = "42",
pages = "1248--1262",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "18",

}

RIS

TY - JOUR

T1 - The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles

AU - Zahn, Sarah L. V.

AU - Hammerich, Ole

AU - Hansen, Poul Erik

AU - Sauer, Stephan P. A.

PY - 2021/5/25

Y1 - 2021/5/25

N2 - The prediction of 13C chemical shifts can be challenging with density functionaltheory (DFT). In this study 39 different functionals and 3 different basis sets were tested on three neutral alkylpyrroles and their corresponding protonated species. The calculated shielding constants were compared to experimental data and results from previous calculations at the MP2. We find that the meta-hybrid functional TPSSh with either the Pople style basis set 6-311++G(2d,p) or the polarization consistent basis set pcSseg-1 gives the best results for the 13C chemical shifts, whereas for the 1H chemical shifts it is the TPSSh functional with either the 6-311++G(2d,p) or pcSseg-2 basis set. Including an explicit solvent molecule hydrogen bonded to NH in the alkylpyrroles improves the results slightly for the 13C chemical shifts. On the other hand, for 1H chemical shifts the opposite is true. Compared to calculations at the MP2 level none of the DFT functionals can compete with MP2 for the 13C chemical shifts but for the 1H chemical shifts the investigated DFT functionals are shown to give better agreement with experiment than MP2 calculations.

AB - The prediction of 13C chemical shifts can be challenging with density functionaltheory (DFT). In this study 39 different functionals and 3 different basis sets were tested on three neutral alkylpyrroles and their corresponding protonated species. The calculated shielding constants were compared to experimental data and results from previous calculations at the MP2. We find that the meta-hybrid functional TPSSh with either the Pople style basis set 6-311++G(2d,p) or the polarization consistent basis set pcSseg-1 gives the best results for the 13C chemical shifts, whereas for the 1H chemical shifts it is the TPSSh functional with either the 6-311++G(2d,p) or pcSseg-2 basis set. Including an explicit solvent molecule hydrogen bonded to NH in the alkylpyrroles improves the results slightly for the 13C chemical shifts. On the other hand, for 1H chemical shifts the opposite is true. Compared to calculations at the MP2 level none of the DFT functionals can compete with MP2 for the 13C chemical shifts but for the 1H chemical shifts the investigated DFT functionals are shown to give better agreement with experiment than MP2 calculations.

KW - Faculty of Science

KW - density functional theory

KW - DFT calculation

KW - chemical shift

KW - Chemical shielding

KW - NMR spectroscopy

KW - alkylpyrroles

U2 - 10.1002/jcc.26540

DO - 10.1002/jcc.26540

M3 - Journal article

C2 - 33931893

VL - 42

SP - 1248

EP - 1262

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 18

ER -

ID: 258498967