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Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines)

Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines)

Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C. ORCID: 0000-0003-2945-3292, Snowden, Martin J. and Morao, Iñaki (2006) Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines). The Journal of Organic Chemistry, 71 (8). pp. 3103-3110. ISSN 0022-3263 (Print), 1520-6904 (Online) (doi:https://doi.org/10.1021/jo0600149)

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Abstract

The nuclear magnetic shieldings of two chloropyrimidine species have been predicted and analyzed by means of ab initio and DFT methods. The results have been compared with the experimental values and with those from other database-related approaches. These dataset-based techniques are found to be particularly valuable because of the accurate and instantaneous prediction of the 13C chemical shifts. On the other hand, only a few quantum chemistry based approaches were showed to be the most precise to predict 1H chemical shifts and to elucidate unequivocally the 1H NMR spectra of the regioisomeric mixture under study. Special emphasis was put on incorporating the solvent effect, implicitly, or explicitly. The influence of the level of theory and basis set in the predicted values has also been discussed.

Item Type: Article
Uncontrolled Keywords: accuracy, time dilemma, prediction, NMR chemical shifts, chloropyrimidines
Subjects: Q Science > Q Science (General)
Faculty / Department / Research Group: Faculty of Engineering & Science
Related URLs:
Last Modified: 14 Oct 2016 09:11
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
Selected for GREAT 2019: None
URI: http://gala.gre.ac.uk/id/eprint/4187

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