Prediction of ¹⁵N NMR chemical shifts for nitrogenated aromatic compounds

Marcelo T. de Oliveira,Julia M. A. Alves,Sara F. de A. Morais,Ataualpa A. C. Braga

ARKIVOC（2020）

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摘要

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 N-15 chemical shifts of nitrogenated aromatic compounds. The latter shows best overall performance (MAD 5.3 ppm) albeit results in chloroform favors the former. [GRAPHICS] .

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关键词

Nuclear magnetic resonance,chemical shifts,structure elucidation,density-functional theory,polarizable continuum model,C-N

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Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

Prediction of ¹⁵N NMR chemical shifts for nitrogenated aromatic compounds