ArticleJournal of molecular modeling2015
Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.
Article in Journal of molecular modeling, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex.Scientific reports · 2026Article
- DFT approach towards accurate prediction ofRSC advances · 2023Article
- A Comprehensive Computational NMR Analysis of Organic Polyarsenicals including the Marine Sponge-Derived Arsenicins A-D and Their Synthetic Analogs.Marine drugs · 2023Article
- Expanding the Chemical Space of Arsenicin A-C Related Polyarsenicals and Evaluation of Some Analogs as Inhibitors of Glioblastoma Stem Cell Growth.Marine drugs · 2023Article
- DELTA50: A Highly Accurate Database of ExperimentalMolecules (Basel, Switzerland) · 2023Article
- Article
- Paramagnetic solid-state NMR assignment and novel chemical conversion of the aldehyde group to dihydrogenRSC advances · 2021Article
- Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts.Journal of chemical theory and computation · 2020Article
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2 authors.
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Abstract
Performance of 18 DFT functionals (B1B95, B3LYP, B3PW91, B97D, BHandHLYP, BMK, CAM-B3LYP, HSEh1PBE, M06-L, mPW1PW91, O3LYP, OLYP, OPBE, PBE1PBE, tHCTHhyb, TPSSh, wB97xD, VSXC) in combinations with six basis sets (cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ, IGLO-II, and IGLO-III) and three methods for calculating magnetic shieldings (GIAO, CSGT, IGAIM) was tested for predicting (1)H and (13)C chemical shifts for 25 organic compounds, for altogether 86 H and 88 C atoms. Proton shifts varied between 1.03 ppm to 12.00 ppm and carbon shifts between 7.87 ppm to 209.28 ppm. It was found that the best method for calculating (13)C shifts is PBE1PBE/aug-cc-pVDZ with CSGT or IGAIM approaches (mae = 1.66 ppm), for (1)H the best results were obtained with HSEh1PBE, mPW1PW91, PBE1PBE, CAM-B3LYP, and B3PW91 functionals with cc-pVTZ basis set and with CSGT or IGAIM approaches (mae = 0.28 ppm). We found that often larger basis sets do not give better results for chemical shifts. The best basis sets for calculating (1)H and (13)C chemical shifts were cc-pVTZ and aug-cc-pVDZ, respectively. CSGT and IGAIM NMR approaches can perform really well and are in most cases better than popular GIAO approach.
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