Revealing successive steps of deprotonation of L- Phosphoserine through13C and31P chemical shielding tensor fingerprints

Journal of Physical Chemistry A

Volumn 110, Issue 29, 2006, Pages 9137-9144

  Gardiennet Doucet, Carole ^a   Assfeld, Xavier ^a   Henry, Bernard ^a   Tekely, Piotr ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ORIENTATION; CRYSTAL STRUCTURE; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SHIELDING; TENSORS;

CHEMICAL SHIELDING TENSORS; INTERMOLECULAR CONTACTS; MOLECULAR FRAME; POLARIZABLE CONTINUUM;

PHOSPHATES;

CARBON; ION; PHOSPHORUS; PHOSPHOSERINE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; THERMODYNAMICS;

CARBON ISOTOPES; IONS; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; PHOSPHORUS ISOTOPES; PHOSPHOSERINE; PROTONS; THERMODYNAMICS;

EID: 33746891216     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062184v     Document Type: Article

References (36)

1. (a) Henry, B.; Tekely, P.; Delpuech, J. J. J. Am. Chem. Soc. 2002, 124, 2025.
2. (b) Colsenet, R.; Gardiennet, C.; Henry, B.; Tekely, P. Angew. Chem., Int. Ed. Engl. 2002, 24, 4743.
3. (c) Gardiennet, C.; Henry, B.; Kuad, P.; Spiess, B.; Tekely, P. Chem. Commun. 2005, 180-182.
4. Tekely, P.; Palmas, P.; Canet, D. J. Magn. Reson., A 1994, 107, 129.
5. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
6. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
7. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
8. (a) Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293.
9. (b) Rieh, J. E.; Manalo, M. N.; de Dios, A. C. J. Phys. Chem. A 2000, 104, 5837.
10. (c) Ditchfield, R. Mol. Phys. 1974, 27, 789.
11. (d) Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
12. (e) The experimental geometry was retrieved from the Centre for Molecular and Biomolecular Informatics facilities, University of Nijmegen, The Netherlands.
13. (f) Rinaldi, D.; Bouchy, A.; Rivail, J.-L.; Dillet, V. J. Chem. Phys. 2004, 120, 2343.
14. Rinaldi, D.; Pappalardo, R. R. SCRFPAC; Quantum Chemistry Program Exchange; Indiana University: Bloomington, IN, 1992; Program No. 622 (the relative dielectric constant was fixed to 78).
15. (a) Chang, J. J.; Griffin, R. G.; Pines, A. J. Chem. Phys. 1974, 60, 2561.
16. (b) Ackerman, J. L.; Tegenfeld, J.; Waugh, J. S. J. Am. Chem. Soc. 1974, 96, 6843.
17. (c) Pines, A.; Chang, J. J.; Griffin, R. G. J. Chem. Phys. 1974. 61, 1021.
18. (d) Griffin, R. G.; Pines, A.; Pausak, S.; Waugh, J. S. J. Chem. Phys. 1975, 63, 1267.
19. (e) Griffin, R. G.; Rüben, D. J. J. Chem. Phys. 1975, 63, 1272.
20. Kempf, J.; Spiess, H. W.; Haeberlen, U.; Zimmerman, H. Chem. Phys. 1974, 4, 269.
21. Veeman, W. S. Prog. NMR Spectrosc. 1984, 16, 193.
22. Separovic, F.; Smith, R.; Yannoni, C. S.; Cornell, B. A. J. Am. Chem. Soc. 1990, 112, 8324.
23. Gu, Z.; McDermott, A. J. Am. Chem. Soc. 1993, 115, 4282.
24. Gu, Z.; Zambrano, R.; McDermott, A. J. Am. Chem. Soc. 1994, 116, 6368.
25. Ando, S.; Ando, I.; Shoji, A.; Ozaki, T. J. Am. Chem. Soc. 1988, 110, 3380.
26. Nagaoka, S.; Terao, T.; Imashiro, F.; Saika, A.; Hirota, N. Chem. Phys. Lett. 1981, 80, 580.
27. Wei, Y.; de Dios, A. C.; McDermott, A. E. J. Am. Chem. Soc. 1999, 121, 10389.
28. Potrzebowski, M. J.; Schneider, C.; Tekely, P. Chem. Phys. Lett. 1999, 313, 569.
29. (a) Sitkoff, D.; Case, D. A. Prog. Nucl. Magn. Reson. Spectrosc. 1998, 32, 165-190.
30. (b) Antzutkin, O. N. Molecular Structure Determination: Application in Biology. In Solid State NMR spectroscopy-principles and applications; Duer, M. J., Ed.; Blackwell Science: Cambridge, MA, 2002; Chapter 7, pp 280-390.
31. (a) Wei, Y.; Lee, D.-K.; Ramamoorthy, A. J. Am. Chem. Soc. 2001, 123, 6118.
32. (b) Brender, J. R.; Taylor, D. M.; Ramamoorthy, A. J. Am. Chem. Soc. 2001, 123, 914.
33. (c) Lee, D.-K.; Wei, Y.; Ramamoorthy, A. J. Phys. Chem. B 2001, 105, 4752.
34. Potrzebowski, M. J.; Assfeld, X.; Ganicz, K.; Olejniczak, S.; Cartier, A.; Gardiennet, C.; Tekely, P. J. Am. Chem. Soc. 2003, 125, 4223.
35. Un, S.; Klein, M. P. J. Am. Chem. Soc. 1989, 111, 5119.
36. Larsson, A.-C.; Ivanov, A. V.; Forsling, W.; Antzutkin, O. N.; Abraham, A. E.; de Dios, A. C. J. Am. Chem. Soc. 2005, 127, 2218.