1H chemical shifts in NMR: Part 23, the effect of dimethyl sulphoxide versus chloroform solvent on1H chemical shifts

Magnetic Resonance in Chemistry

Volumn 44, Issue 5, 2006, Pages 491-509

  Abraham, Raymond J ^a   Byrne, Jonathan J ^a   Griffiths, Lee ^b   Perez, Manuel ^a,c  

^a UNIVERSITY OF LIVERPOOL   (United Kingdom)

^b ASTRAZENECA   (United Kingdom)

^c PFIZER INC   (United States)

Author keywords

1H chemical shifts; DMSO solvent; NMR; NMR prediction; Solvation

Indexed keywords

CHEMICAL SHIFT; CHLORINE COMPOUNDS; DIHEDRAL ANGLE; ELECTRIC FIELD EFFECTS; ORGANIC SOLVENTS;

1H CHEMICAL SHIFT; CHARGE MODELS; CHLOROFORM SOLVENTS; DIHEDRAL ANGLE DEPENDENCE; DMSO SOLVENT; GROUP CONTRIBUTIONS; NMR PREDICTION; RMS ERRORS; SHIFT-AND; SOLVENT SHIFT;

HYDROGEN BONDS;

CHLOROFORM; DEUTERIUM; DIMETHYL SULFOXIDE; SOLVENT;

ARTICLE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CHLOROFORM; DEUTERIUM; DIMETHYL SULFOXIDE; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; SOLVENTS;

EID: 33646367195     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1747     Document Type: Article

References (35)

1. Abraham RJ, Byrne JJ, Griffiths L, Koniotou R. Magn. Reson. Chem. 2005; 43: 611.
2. Buckingham AD, Schaefer T, Schneider WG. J. Chem. Phys. 1960; 34: 1064.
3. Abraham RJ. Mol. Phys. 1961; 4: 369;
4. J. Chem. Phys. 1961; 34: 1062.
5. Onsager L. J. Am. Chem. Soc. 1936; 58: 1486.
6. Buckingham AD. Can. J. Chem. 1960; 68: 301.
7. Raynes WT, Buckingham AD, Bernstein HJ. J. Chem. Phys. 1962; 36: 3481.
8. Laszlo P. Prog. Nucl. Magn. Reson. Spectrosc. 1967; 3: 232.
9. (a) Homer J. Chem. Soc. Special. Period. Rev. 1978; 7: 318;
10. (b) Jameson C. Chem. Soc. Special. Period. Rev. 1980; 9: 61.
11. Cramer CJ, Truhlar DG. Chem. Rev. 1999; 99: 2161.
12. Helgaker T, Jaszunski M, Ruud K. Chem. Rev. 1999; 99: 293.
13. (a) Benzi C, Grescenzi O, Pavone M, Barone V. Magn. Reson. Chem. 2004; S57: 42;
14. (b) Cossi M, Rega N, Scalmani G, Barone V. J. Chem. Phys. 2002; 117: 43;
15. J. Comput. Chem. 2003; 24: 669.
16. (a) Tomasi J, Persico M. Chem. Rev. 1994; 94: 2027;
17. (b) Tomasi J, Mennucci B, Cammi R. Chem. Rev. 2005; 105: 1999.
18. (a) Abraham RJ, Mobli M, Smith RJ. Magn. Reson. Chem. 2003; 41: 26;
19. (b) Abraham RJ, Mobli M, Smith RJ. Magn. Reson. Chem. 2004; 42: 436.
20. Abraham RJ. Prog. NMR Spectrosc. 1999; 35: 85.
21. Gottlieb HE, Kotlyar V, Nudelman A. J. Org. Chem. 1997; 62: 7512.
22. Jones IC, Sharman GJ, Pidgeon J. Magn. Reson. Chem. 2005; 43: 497.
23. (a) GlaxoWellcome, NMR Chemical Shifts for Solvents;
24. (b) Pfizer Central Research, NMR Chemical Shifts for Solvents.
25. Hobley P, Howarth O, Ibbett RN. Magn. Reson. Chem. 1996; 34: 755.
26. Perez M PhD Thesis, University of Liverpool, 2004.
27. Pierce CM, Sanders JKM. J. Chem. Soc., Perkin Trans. 1 1994; 1119.
28. Gilbert K. PCMODEL. Serena Software: Bloomington.
29. Frisch MJ Trucks CW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachavi K, Foresman JB, Ciolowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA. Gaussian 03. Gaussian: Pittsburgh, 2003.
30. Foresman JB, Frisch A. Exploring Chemistry with Electronic Structure Methods (2nd edn). Gaussian: Pittsburgh, 1996.
31. 1H FT NMR Spectra. Aldrich Chemical Company: Milwaukee, 1993.
32. Mobli M PhD Thesis, University of Liverpool, 2005.
33. Ferris TD, Zeidler MD, Farrar TC. Mol. Phys. 2000; 98: 737.
34. Abraham RJ, Byrne JJ, Griffiths L ms in preparation.
35. Abraham MH, Abraham RJ, Byrne JJ, Griffiths L ms in preparation.