Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors
Abstract
:Introduction
Crystal potential derived point charge (CPPCh) model
Results and Discussion
Modelsb | δ11 | δ22 | δ33 | δiso |
1 | 347 | 104 | -416 | 12 |
2 | 190 | -80 | -486 | -125 |
3 | 190 | -77 | -487 | -125 |
4 | 199 | -75 | -481 | -119 |
5 | 194 | -83 | -482 | -124 |
Expc | 110 | -7 | -365 | -87.3 |
Exp.d | 101 | 44 | -406 | -87 |
Modelsb | δ11 | δ22 | δ33 | δiso |
1 | 425 | 159 | 159 | 248 |
2 | 297 | -40 | -42 | 72 |
3 | 297 | -38 | -39 | 73 |
4 | 299 | -24 | -26 | 83 |
5 | 298 | -31 | -33 | 78 |
Exp.c | 248 | 30 | -15 | 88 |
Exp.d | 238 | 25 | 3 | 89 |
Modelb | RMSc | RMSd |
1 | 58.5 | 78 |
2 | 28.9 | 25.3 |
3 | 30.1 | 25.5 |
4 | 32.7 | 29.9 |
5 | 31.0 | 28.5 |
Acknowledgments
References and Notes
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- a
- All shielding calculations were done with the BLYP-DFT method, D95** basis set. Referenced to phosphoric acid, 336 ppm, calculated with the same basis set and DFT method.
- b
- Models:
- 1:
- Isolated molecule ( geometry optimized by G98/6-31g**).
- 2:
- Isolated molecule (ND geometry).
- 3:
- GRID MODEL, with atomic functions in one molecule and point charges (in the atomic positions of the first eight neighbor molecules) fitted to the molecular electrostatic potential (ND geometry).
- 4:
- CPPCh MODEL I, with atomic functions in one molecule (ND geometry) and 190 point charges distributed on a surface, S2, (a Van der Waals surface surrounding one molecule, avoiding penetration problems, generated with gepol92 routine) and fitted to the difference between the crystal and molecular electrostatic potential ( Vcryst – Vmol)S evaluated over the surface S.
- 5
- CPPCh MODEL II, with atomic functions in one molecule and 56 point charges distributed on the atomic positions of eight molecules (ND geometry) outside the surface S and fitted to the difference between the crystal and molecular electrostatic potential ( Vcryst – Vmol)S evaluated over the surface S.
- c
- Experimental data taken from Ref. 32.
- d
- Experimental data taken from Ref. 33.
© 2000 by MDPI (http://www.mdpi.org).
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Schneider, D.M.; Caputo, M.C.; Ferraro, M.B.; Facelli, J.C. Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors. Int. J. Mol. Sci. 2000, 1, 75-83. https://doi.org/10.3390/ijms1040075
Schneider DM, Caputo MC, Ferraro MB, Facelli JC. Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors. International Journal of Molecular Sciences. 2000; 1(4):75-83. https://doi.org/10.3390/ijms1040075
Chicago/Turabian StyleSchneider, D. M., M. C. Caputo, M. B. Ferraro, and J. C. Facelli. 2000. "Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors" International Journal of Molecular Sciences 1, no. 4: 75-83. https://doi.org/10.3390/ijms1040075