1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

Łukasz Jaremko; Mariusz Jaremko; Aneta Buczek; Małgorzata A. Broda; Teobald Kupka; Karol Jackowski

doi:10.1016/j.cplett.2015.03.021

¹H and ¹³C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

Łukasz Jaremko, Mariusz Jaremko, Aneta Buczek, Małgorzata A. Broda, Teobald Kupka, Karol Jackowski^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

We present measurements of ¹H and ¹³C shielding for (2E)- and (2Z)-2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers in solutions. Practically the same values of the shielding were obtained using internal and external referencing. For the interpretation, we explore DFT calculations of shieldings performed at the rovibrationally averaged geometries. The comparison of the experimental and theoretical results is verified both for the shielding and chemical shift. It appears that some inaccuracies in the calculations of the chemical shift can be reduced due to the error compensation while subtracting the reference shielding. As shown the measurement of magnetic shielding can be useful for molecular structural studies.

Original language	English (US)
Pages (from-to)	1-6
Number of pages	6
Journal	Chemical Physics Letters
Volume	627
DOIs	https://doi.org/10.1016/j.cplett.2015.03.021
State	Published - May 1 2015
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2015.03.021

Cite this

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title = "1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers",

abstract = "We present measurements of 1H and 13C shielding for (2E)- and (2Z)-2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers in solutions. Practically the same values of the shielding were obtained using internal and external referencing. For the interpretation, we explore DFT calculations of shieldings performed at the rovibrationally averaged geometries. The comparison of the experimental and theoretical results is verified both for the shielding and chemical shift. It appears that some inaccuracies in the calculations of the chemical shift can be reduced due to the error compensation while subtracting the reference shielding. As shown the measurement of magnetic shielding can be useful for molecular structural studies.",

author = "{\L}ukasz Jaremko and Mariusz Jaremko and Aneta Buczek and Broda, {Ma{\l}gorzata A.} and Teobald Kupka and Karol Jackowski",

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T1 - 1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

AU - Jaremko, Łukasz

AU - Jaremko, Mariusz

AU - Buczek, Aneta

AU - Broda, Małgorzata A.

AU - Kupka, Teobald

AU - Jackowski, Karol

PY - 2015/5/1

Y1 - 2015/5/1

N2 - We present measurements of 1H and 13C shielding for (2E)- and (2Z)-2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers in solutions. Practically the same values of the shielding were obtained using internal and external referencing. For the interpretation, we explore DFT calculations of shieldings performed at the rovibrationally averaged geometries. The comparison of the experimental and theoretical results is verified both for the shielding and chemical shift. It appears that some inaccuracies in the calculations of the chemical shift can be reduced due to the error compensation while subtracting the reference shielding. As shown the measurement of magnetic shielding can be useful for molecular structural studies.

AB - We present measurements of 1H and 13C shielding for (2E)- and (2Z)-2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers in solutions. Practically the same values of the shielding were obtained using internal and external referencing. For the interpretation, we explore DFT calculations of shieldings performed at the rovibrationally averaged geometries. The comparison of the experimental and theoretical results is verified both for the shielding and chemical shift. It appears that some inaccuracies in the calculations of the chemical shift can be reduced due to the error compensation while subtracting the reference shielding. As shown the measurement of magnetic shielding can be useful for molecular structural studies.

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DO - 10.1016/j.cplett.2015.03.021

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