Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations

Aliev, Abil E.; Courtier‐Murias, Denis; Zhou, Shen

doi:10.1016/j.theochem.2008.09.021

Cited by 88 publications

(66 citation statements)

References 19 publications

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“…In the routine practice of the NMR chemical shift assignments, particularly 13 C NMR, the research conduct a direct comparison of similar experimental and calculated values, as described in refs. [30,31] . It is natural to expect that the calculated values will not perfectly reproduce the experimental values.…”

Section: Resultsmentioning

confidence: 99%

Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Халилов

Tulyabaev

Tuktarov

2011

Magnetic Reson in Chemistry

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(1)H and (13)C NMR chemical shift predictions of homo- and methano[60]fullerenes containing chiral centers in attached fragment were made using the two-dimensional NMR technique (HH COSY, (1)H-(13)C HSQC and HMBC) and the quantum chemistry GIAO calculation method in the PBE/3ζ approach. The influence of a chiral substituent on the (13)C chemical shifts of diastereotopic fullerene carbons was estimated by comparing the calculated and experimental (13)C NMR spectra. The resonances of the fullerene carbons in α-, β- and δ-positions relative to the position of the substituent exhibit the greatest diastereotopic splitting.

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Section: Resultsmentioning

confidence: 99%

Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Халилов

Tulyabaev

Tuktarov

2011

Magnetic Reson in Chemistry

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“…Moreover, 13 C NMR prediction for a molecule of the size and complexity of Taxol has been reported recently. [47] The compounds were of high enough structural diversity and included the heavy atoms N, O, S, P, Cl, Br and F.…”

Section: Data Selection and Processingmentioning

confidence: 99%

“…[46] Aliev et al [47] suggested an universal equation for scaling 13 www.interscience.wiley.com/journal/mrc…”

Section: Introductionmentioning

confidence: 99%

Empirical and DFT GIAO quantum‐mechanical methods of ¹³C chemical shifts prediction: competitors or collaborators?

Elyashberg¹,

Blinov²,

Smurnyy³

et al. 2010

Magnetic Reson in Chemistry

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The accuracy of (13)C chemical shift prediction by both DFT GIAO quantum-mechanical (QM) and empirical methods was compared using 205 structures for which experimental and QM-calculated chemical shifts were published in the literature. For these structures, (13)C chemical shifts were calculated using HOSE code and neural network (NN) algorithms developed within our laboratory. In total, 2531 chemical shifts were analyzed and statistically processed. It has been shown that, in general, QM methods are capable of providing similar but inferior accuracy to the empirical approaches, but quite frequently they give larger mean average error values. For the structural set examined in this work, the following mean absolute errors (MAEs) were found: MAE(HOSE) = 1.58 ppm, MAE(NN) = 1.91 ppm and MAE(QM) = 3.29 ppm. A strategy of combined application of both the empirical and DFT GIAO approaches is suggested. The strategy could provide a synergistic effect if the advantages intrinsic to each method are exploited.

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“…Three experimental absolute shieldings of CH 3 X compounds were summarized previously [31]. CH 4 195.1 ppm [58,63] (this value has been often used as reference in theoretical papers [64][65][66][67]), CH 3 NO 2 126.9 ppm [59] (see also [68]), and TMS 188.1 ppm [58] (see also [64,[69][70][71][72][73][74][75][76]), the method that best reproduce these three values is MPW1PW91/6-311? ?G(d,p): 193.64, 123.68, and 188.33 ppm, respectively (see Table 1).…”

Section: Resultsmentioning

confidence: 99%

Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

Alkorta

Elguero

2010

Struct Chem

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Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations

Cited by 88 publications

References 19 publications

Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Empirical and DFT GIAO quantum‐mechanical methods of ¹³C chemical shifts prediction: competitors or collaborators?

Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

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Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations

Cited by 88 publications

References 19 publications

Homo‐ and methano[60]fullerenes with chiral attached moieties – 1H and 13C NMR chemical shift assignments and diastereotopicity effects

Homo‐ and methano[60]fullerenes with chiral attached moieties – 1H and 13C NMR chemical shift assignments and diastereotopicity effects

Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators?

Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

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Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Homo‐ and methano[60]fullerenes with chiral attached moieties – ¹H and ¹³C NMR chemical shift assignments and diastereotopicity effects

Empirical and DFT GIAO quantum‐mechanical methods of ¹³C chemical shifts prediction: competitors or collaborators?