6533b7dcfe1ef96bd1272c4c
RESEARCH PRODUCT
1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers
Aneta BuczekMariusz JaremkoKarol JackowskiLukasz JaremkoMałgorzata A. BrodaTeobald Kupkasubject
Theoretical physicsMaterials scienceElectromagnetic shieldingGeneral Physics and AstronomyPhysical and Theoretical ChemistryComputational physicsInterpretation (model theory)Compensation (engineering)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-05-01 | Chemical Physics Letters |