Modeling solid-state effects on NMR chemical shifts using electrostatic models

Magnetic Resonance in Chemistry

Volumn 42, Issue SPL.ISS.1, 2004, Pages

  Di Fiori, Nicolas ^a   Orendt, Anita M ^b   Caputo, M C ^a   Ferraro, M B ^a   Facelli, J C ^b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

Chemical shielding calculations; EIM; NMR; Point charge methods; SCREEP; Solid state effects

Indexed keywords

CHEMICAL SHIFT; ITERATIVE METHODS; LIGHT POLARIZATION; NEUTRON DIFFRACTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SINGLE CRYSTALS;

CHEMICAL SHIELDING; CHEMICAL SHIELDING CALCULATION; EMBEDDED ION METHOD; EMBEDDINGS; POINT CHARGE; POINT CHARGE METHOD; SHIELDING CALCULATION; SOLID-STATE EFFECT; STATE EFFECTS; SURFACE CHARGE REPRESENTATION OF THE ELECTROSTATIC EMBEDDING POTENTIAL;

ELECTROSTATICS;

CARBON; NITROGEN;

ALGORITHM; ARTICLE; CHEMICAL MODEL; ELECTROCHEMISTRY; FACTUAL DATABASE; HYDROGEN BOND; NORMAL DISTRIBUTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STATISTICS;

ALGORITHMS; CARBON ISOTOPES; DATABASES, FACTUAL; ELECTROCHEMISTRY; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; NITROGEN ISOTOPES; NORMAL DISTRIBUTION;

EID: 21644463235     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1432     Document Type: Article

References (53)

1. Schaefer J, Stejskal EO. In Topics in Carbon-13 NMR Spectroscopy, Levy GG (ed). Wiley: New York, 1970;284.
2. Facelli JC, De Dios AC. ACS Symp. Ser. 1999;732:126.
3. De Dios AC, Oldfield E. Chem. Phys. Lett. 1993;205:108.
4. De Dios AC, Pearson JG, Oldfield E. Science 1993;260:1491.
5. Le H-B, Pearson JG, De Dios AC, Oldfield E. J. Am. Chem. Soc. 1995;117:3800.
6. De Dios AC, Oldfield E. Solid State Nucl. Magn. Reson. 1996;6:101.
7. Ferraro MB, Repetto V, Facelli JC. Solid State Nucl. Magn. Reson. 1998;10:185.
8. Schneider DM, Caputo MC, Ferraro MB, Facelli JC. Int. J. Mol. Sci. [online computer file] 2000;1:75.
9. Solis D, Ferraro MB. Theor. Chem. Acco. 2000;104:323.
10. Solis D, Ferraro MB, Facelli JC. J. Mol. Struct. 2002;602-603:159.
11. Stueber D, Guenneau FN, Grant DM. J. Chem. Phys. 2001;114:9236.
12. Stueber D, Grant DM. J. Am. Chem. Soc. 2002;124:10539.
13. Mauri F, Pfrommer BG, Louie SG. Phys. Rev. Lett. 1996;77:5300.
14. Gregor T, Mauri F, Car R. J. Chem. Phys. 1999;111:1815.
15. Pickard CJ, Mauri F. Phys. Rev. B 2001;63:245101.
16. Sebastiani D, Goward G, Schnell I, Parrinello M. Comput. Phys. Commun. 2002;147:707.
17. Sebastiani D, Parrinello M. J. Phys. Chem. A 2001;105:1951.
18. Zimmerli U, Parrinello M, Koumoutsakos P. J. Chem. Phys. 2004;120:2693.
19. Wu Q, Ayers PW, Yang W. J. Chem. Phys. 2003;119:2978.
20. Stueber D, Orendt AM, Facelli JC, Parry RW, Grant DM. Solid State Nucl. Magn. Reson. 2002;22:29.
21. Barich DH, Clawson JS, Stueber D, Strohmeier M, Pugmire RJ, Grant DM. J. Phys. Chem. A 2002;106:11375.
22. Stueber D, Grant DM. Solid State Nucl. Magn. Reson. 2002;22:439.
23. Clawson JS, Strohmeier M, Stueber D, Orendt AM, Barich DH, Asay B, Hiskey MA, Pugmire RJ, Grant DM. J. Phys. Chem. A 2002;106:6352.
24. Stefanovich EV, Truong TN. J. Chem. Phys. B 102:3018.
25. Facelli JC. Encyclo. Nucl. Magn. Reson. 2002;9:323.
26. Jackson JD. Classical Electrodynamics (2nd edn). Wiley: New York, 1975.
27. Pascual-Ahuir JL, Silla E. J. Comput. Chem. 1990;11:1047.
28. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr., 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, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski 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, Challacombe M, Gill P M W, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA. Gaussian 98. Gaussian Inc.: Pittsburgh, PA, 2001.
29. Chirlian LE, Francl MM. J. Comput. Chem. 1987;8:894.
30. Derenzo SE, Klintenberg MK, Weber MJ. J. Chem. Phys. 2000;112:2074.
31. Klintenberg M, Derenzo SE, Weber MJ. Comput. Phys. Commun. 2000;131:120.
32. Ewald P. Ann. Phys. 1921;64:253.
33. Cheeseman JR, Trucks GW, Keith TA, Frisch MJ. J. Chem. Phys. 1996;104:5497.
34. Wiberg KB, Hammer JD, Zilm KW, Cheeseman JR. J. Org. Chem. 1999;64:6394.
35. Becke AD. Phys. Rev. A. 1988;38:3098.
36. Becke AD. J. Chem. Phys. 1993;98:5648.
37. Dunning TH Jr. J. Chem. Phys. 1989;90:1007.
38. Keith TA, Bader R F W. Chem. Phys. Lett. 1993;210:223.
39. Wiberg KB, Hammer JD, Keith TA, Zilm K. J. Phys. Chem. A 1999;103:21.
40. Takeda N, Kuroki S, Kurosu H, Ando I. Biopolymers 1999;50:61.
41. Koetzle TF, Hamilton WC, Parthasarathy R. Acta Crystallogr., Sect. B 1972;28:2083.
42. Van Dongen Torman J, Veeman WS, De Boer E. Chem. Phys. 1977;24:45.
43. Albinati A, Rouse KD, Thomas MW. Acta Crystallogr., Sect. B 1978;34:2184.
44. Ackerman JL, Tegenfeldt J, Waugh JS. J. Am. Chem. Soc. 1974;96:6843.
45. Bargouth MO, Will G. Cryst. Struct. Commun. 1980;9:605.
46. Facelli JC, Grant DM. Nature (London) 1993;365:325.
47. Pawley GS, Yeats EA. Acta Crystallogr., Sect. B 1969;25:2009.
48. Griffin RG, Ruben DJ. J. Chem. Phys. 1975;63:1272.
49. Fernandes N, Tellgren R. Acta Crystallogr., Sect. C 1989;45:499.
50. Grant DM, Facelli JC, Alderman DW, Sherwood MH. NATO ASI Ser., Ser. C: Math. Phys. Sci. 1993;386:367.
51. Brown GM, Levy HA. Acta Crystallogr., Sect. B 1973;29:790.
52. Harbison G, Herzfeld J, Griffin RG. J. Am. Chem. Soc. 1981;103:4752.
53. Fuess H, Hohlwein D, Mason SA. Acta Crystallogr., Sect. B 1977;33:654.