Prediction of 31P nuclear magnetic resonance chemical shifts for phosphines

Tong, Jianbo; Liu, Shilin; Zhang, Shengwan; Li, Shengshi Z.

doi:10.1016/j.saa.2006.08.041

Cited by 28 publications

(18 citation statements)

References 29 publications

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“…By comparing the RMS error and correlation coefficient of present work with and calculations of Tong et al 41 (RMS error = 13.9 ppm and correlation coefficient R = 0.9479) we obtained a higher degree of accuracy for calculation of various phosphine compounds than previous multiple linear regression methodology in the literature.…”

Section: Resultssupporting

confidence: 58%

Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Tafazzoli

Ebrahimi

2011

Phosphorus, Sulfur, and Silicon and the Related Elements

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The performance of the ab initio and density functional theory (DFT) functional, B3LYP and PBEPBE, in conjunction with selected basis sets for the prediction of 31 P shielding constants for small phosphorous-containing molecules is assessed. The effects of applied factors are discussed. By including the electron correlation treatment, B3LYP and PBEPBE are the most accurate methods to compute the chemical shielding for a set of small phosphines that was studied. Also, additional improvements of DFT were obtained by empirical scaling of basis sets in calculation of chemical shifts. For molecules containing only phosphorous and carbon atoms with sp 3 hybridization, the PBEPBE/6-311G(d,p) level of theory has been shown to provide reliable 31 P chemical shifts.

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Section: Resultssupporting

confidence: 58%

Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Tafazzoli

Ebrahimi

2011

Phosphorus, Sulfur, and Silicon and the Related Elements

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“…Relative to free phosphanes PR 3 (9a, -32.3 ppm; 9b, -6.0 ppm), [16] the signals for the coordinated phosphanes in the metal-organic compounds 10a-10n appear at a lower field (Experimental Section). In general, the resonance signals are broad, which indicate thermal-dependent exchange processes on the NMR time scale as discussed elsewhere.…”

Section: Syntheses and Characterization Of Disilver Carboxylatesmentioning

confidence: 99%

Disilver(I) Coordination Complexes: Synthesis, Reaction Chemistry, and Their Potential Use in CVD and Spin‐Coating Processes for Silver Deposition

et al. 2010

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“…The shielding of the 31 P nuclei is directly related to the equilibrium electronegativity of the atom in the molecule, a more electronegative phosphorus center is expected to be a worse σ‐donor ligand and vice versa, then the shielding on the phosphine P atom will be related to the strength of the Au–P bond to be formed. The weaker the gold phosphorus bond, the easier the substitution of the ligand, as observed for the largest values of Δ G for the substitutions reactions presented in Scheme .…”

Section: Resultsmentioning

confidence: 99%

“…Tong et al found that there is a good correlation between the 31 P‐NMR chemical shift and the atomic equilibrium electronegativity of the P atom. This parameter can be estimated as the sum of the group electronegativities of the moieties bonded to phosphorus.…”

Section: Resultsmentioning

confidence: 99%

Stability andtransInfluence in Fluorinated Gold(I) Coordination Compounds

et al. 2018

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We examined the Au–P and Au–X chemical bonding scenario throughout the series of compounds of the general formula [AuX(LP)] wherein LP is triphenylphosphine or a fluorinated phosphine [PPhF = P(C6H5)2(C6F5) 1, P(C6H5)(C6F5)2 2 and P(C6F5)3 3] and X is chloride or a fluorinated thiolate [SRF = SCF3 a, SCH2CF3 b, SC6F5 c, SC6F4(CF3)‐4 d]. We found that the increase of the fluorination degree or the replacement of Cl– by a –SRF ligand decreases the stability of the compound. Furthermore, this substitution shifts the 31P‐NMR signals to low field, which indicates differences in the electronegativity of the phosphorus due to the distinct trans influences of the Cl– and –SRF species. These effects correlate with the charge of the gold atom coordinated to phosphorus. Our investigation shows the high potential of fluorination as a strategy for the modulation of the properties of gold compounds, for example in catalysis, and the applicability of quantum chemical topology studies in the explanation of these features.

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Prediction of 31P nuclear magnetic resonance chemical shifts for phosphines

Cited by 28 publications

References 29 publications

Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Disilver(I) Coordination Complexes: Synthesis, Reaction Chemistry, and Their Potential Use in CVD and Spin‐Coating Processes for Silver Deposition

Stability andtransInfluence in Fluorinated Gold(I) Coordination Compounds

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Prediction of 31P nuclear magnetic resonance chemical shifts for phosphines

Cited by 28 publications

References 29 publications

Prediction of 31P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Prediction of 31P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Disilver(I) Coordination Complexes: Synthesis, Reaction Chemistry, and Their Potential Use in CVD and Spin‐Coating Processes for Silver Deposition

Stability andtransInfluence in Fluorinated Gold(I) Coordination Compounds

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Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets

Prediction of ³¹P-NMR Chemical Shifts Using Empirical Models with Modest Methods and Optimally Selected Basis Sets