Quantum Chemical Calculations of P-N and P-P Coupling Constants of Cyclotriphosphazenes

Thomas, B.; Schwab, B.; Großmann, G.

doi:10.1080/10426509208055326

Cited by 5 publications

(3 citation statements)

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“…If 1 J P,N increases with the electronegativity of R, it had to be positive when R D F. In another study on quantum chemical calculations of P,N and P,P coupling constants of cyclotriphosphazenes, the same group found that the former signs should be reversed. 20 It can be seen in Table 3 that our calculations are in agreement with their last assumption.…”

Section: -11supporting

confidence: 90%

“…We have assumed, following Keat et al, 6 that all the experimental values of 2 J P,P are positive although Thomas and co-workers 15,20 discussed the possibility of some 2 J P,P being negative. Since the total J is the sum of four terms, we looked at them and it appears that the Fermi contact term is the very dominant term (about 97%), as usually happens when fluorine atoms are not involved.…”

Section: -11mentioning

confidence: 99%

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Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Fruchier¹,

Vicente²,

Alkorta³

et al. 2005

Magn. Reson. Chem.

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Section: -11supporting

confidence: 90%

Section: -11mentioning

confidence: 99%

Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Fruchier¹,

Vicente²,

Alkorta³

et al. 2005

Magn. Reson. Chem.

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“…Hence the 2 J(P,P) value is purely given by the FC term. This is in accordance with conclusions of Thomas et al 49 Although the SD term is usually considered to be smaller than the error in the DFT calculation of the FC term, the theoretical couplings could be improved by including it in the calculation. Unfortunately, the program used did not allow us to do so.…”

Section: Dft Calculationsupporting

confidence: 84%

Analysis and calculation of the ³¹P and ¹⁹F NMR spectra of hexafluorocyclotriphosphazene

Kapička

Dastych

Richterová

et al. 2005

Magnetic Reson in Chemistry

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The higher order high-resolution (31)P and (19)F NMR spectra of hexafluorocyclotriphosphazene (F(2)PN)(3) were measured at 183 K and interpreted using subspectral analysis and iterative fitting computation. (F(2)PN)(3) forms a rigid nine-spin system [A[X](2)](3) with D(3h) symmetry. Two complete and very similar sets of six experimental spin-spin coupling constants, (1)J(P,F), (2)J(P,P), (2)J(F,F), (3)J(P,F), (4)J(F,F)(cis) and (4)J(F,F)(trans), were determined for the first time. Theoretical DFT calculations of chemical shifts and coupling constants were performed to assess their predictive value. The PP/aug-cc-pVDZ treatment rendered the best agreement with experimental data.

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Conformational Analysis of Saturated trans‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J(P,H) Coupling Constants

et al. 2004

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The3 J P,H and 4 J P,H spin-spin coupling constants of a selected test set of organophosphorus compounds, calculated by density functional theory (DFT) methods, were found to correlate well with the experimentally measured coupling constants. The contribution of the spin-dipole (SD) term to the coupling constants was found to be negligible, and the diamagnetic and paramagnetic spin-orbit (DSO and PSO) terms cancelled each other, as in the case of J H,H . Calculation solely of the Fermi contact (FC) term was found to be sufficient to provide good estimates of the coupling constants. In the second part of the work, the conformational equilibria and coupling con-

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Quantum Chemical Calculations of P-N and P-P Coupling Constants of Cyclotriphosphazenes

Cited by 5 publications

References 1 publication

Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Analysis and calculation of the ³¹P and ¹⁹F NMR spectra of hexafluorocyclotriphosphazene

Conformational Analysis of Saturated trans‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J(P,H) Coupling Constants

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Quantum Chemical Calculations of P-N and P-P Coupling Constants of Cyclotriphosphazenes

Cited by 5 publications

References 1 publication

Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Theoretical study of31P,31P coupling constants in cyclotriphosphazenes

Analysis and calculation of the 31P and 19F NMR spectra of hexafluorocyclotriphosphazene

Conformational Analysis of Saturated trans‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J(P,H) Coupling Constants

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Analysis and calculation of the ³¹P and ¹⁹F NMR spectra of hexafluorocyclotriphosphazene