Abstract
Building on recent developments, we compare performance of two distinct protocols, namely SMD-mPW1PW91/6-311+G(2d, p) and CPCM-OLYP/pcSseg-2, for the computation of 15N chemical shifts of nitrogenated aromatic compounds. The latter shows best overall performance (MAD 5.3 ppm) albeit results in chloroform favors the former.
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APA
De Oliveira, M. T., Alves, J. M. A., Morais, S. F. A., & Braga, A. A. C. (2020). Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds. Arkivoc, 2020(2). https://doi.org/10.24820/ARK.5550190.P011.135
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