NMR solvent shifts of acetonitrile from frozen density embedding calculations

Journal of Physical Chemistry A

Volumn 112, Issue 12, 2008, Pages 2640-2647

  Bulo, Rosa E ^a   Jacob, Christoph R ^a   Visscher, Lucas ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; ANESTHETICS; ARSENIC COMPOUNDS; CYCLOHEXANE; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; DYNAMICS; FULLERENES; MAGNETIC SHIELDING; MOLECULAR DYNAMICS; NANOFLUIDICS; NANOSTRUCTURES; NITROGEN; NONMETALS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SOLVENTS; SULFUR COMPOUNDS;

AMERICAN CHEMICAL SOCIETY (ACS); CAR PARRINELLO MOLECULAR DYNAMICS (CPMD) SIMULATIONS; CHLOROFORM (CF); CLASSICAL FORCE FIELDS; CLUSTER GEOMETRIES; DENSITY-FUNCTIONAL THEORY (DFT); DFT CALCULATIONS; EXPERIMENTAL DATA; FROZEN DENSITY; MOLECULAR DYNAMICS SIMULATIONS (MDS); NUCLEAR MAGNETIC SHIELDING; SOLUTE SOLVENT CLUSTERING; SOLVENT EFFECTS; SOLVENT ENVIRONMENTS; SOLVENT MODELS; SOLVENT MOLECULES; SOLVENT SHIFT;

ORGANIC SOLVENTS;

ACETONITRILE; ACETONITRILE DERIVATIVE; CHLOROFORM; CYCLOHEXANE; CYCLOHEXANE DERIVATIVE; NITROGEN; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; REPRODUCIBILITY;

ACETONITRILES; CHLOROFORM; CYCLOHEXANES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; NITROGEN; REPRODUCIBILITY OF RESULTS; SOLVENTS; WATER;

EID: 41649115502     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710609m     Document Type: Article

References (66)

1. NMR and Chemistry: An introduction to modem NMR spectroscopy; Akitt, J. W., Mann, B. E., Eds.; CRC Press: London, U.K., 2000.
2. Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
3. Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293-352.
4. (a) Vaara, J. Phys. Chem. Chem. Phys. 2007, 9, 5399-5418.
5. (b) Murakhtina, T.; Heuft, J.; Meijer, E. J.; Sebastiani, D. ChemPhysChem 2006, 7, 2578-2584.
6. (a) Searles, D. B.; Huber, H. Encyclopedia of Nuclear Magnetic Resonance, Volume 9: Advances in NMR; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: Chichester, U.K., 2002.
7. (b) Mennucci, B.; Martinez, J. M.; Tomasi, J. J. Phys. Chem. A 2001, 105, 7287-7296.
8. Mennucci, B. J. Am. Chem. Soc. 2002, 124, 1506-1515
9. Malaspina, T.; Coutinho, K.; Canuto, S. J. Chem. Phys. 2002, 117, 1692-1699.
10. Moon, S.; Case, D. A. J. Comput. Chem. 2006, 27, 825-836.
11. (a) Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 221-249.
12. (b) Thole. B. T.; Van Duijnen, P. Th. Theor. Chim. Acta 1980, 55, 307-318.
13. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700-733.
14. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1995; Vol. 7, pp 119-185.
15. (e) Sherwood, P. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; Vol. 1 of NIC Series; John von Neumann Institute for Computing: Jülich, Germany, 2000; pp 257-277.
16. (a) Komin, S.; Gossens, C.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. J. Phys. Chem. B 2007, 111, 5225-5232.
17. (b) Aidas, K.; Møgelhøj, A.; Kjær, H.; Nielsen, C. B.; Mikkelsen, K. V.; Ruud, K.; Christiansen, O.; Kongsted, J. J. Phys. Chem. A 2007, 111, 4199-4210.
18. (a) Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161-2200.
19. (b) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3094.
20. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027-2094.
21. Tomasi, J. Theor. Chem. Acc. 2004, 112, 184-203.
22. (a) Wesolowski, T. A.; Warshel, A. J. Phys. Chem. 1993, 97, 8050-8053.
23. (b) Wesolowski, T. A. in Computational Chemistry: Reviews of Current Trends, edited by Leszcynski, J. World Scientific, Singapore 2006, Vol. 10.
24. (a) Jacob, C. R.; Neugebauer, J.; Jensen, L.; Visscher, L. Phys. Chem. Chem. Phys. 2006, 8, 2349-2359.
25. (b) Neugebauer, J.; Louwerse, M. J.; Baerends, E. J.; Wesolowski, T. A. J. Chem. Phys. 2005, 122, 094115. (c) Neugebauer, J.; Jacob, C. R.; Wesolowski, T. A.; Baerends, E. J. J. Phys. Chem. A 2005, 109, 7805-7814.
26. Neugebauer, J. J. Chem. Phys. 2007, 126, 134116.
27. Jacob, C. R.; Visscher, L. J. Chem. Phys. 2006, 125, 194104.
28. Jacob, C. R.; Neugebauer, J.; Visscher, L. J. Comput. Chem. 2008, DOI: 10.1002/jcc.20861.
29. (a) Neugebauer, J.; Louwerse, M. J.; Belanzoni, P.; Wesolowski, T. A.; Baerends, E. J. J. Chem. Phys. 2005, 123, 114101.
30. (b) Wesolowski, T. A.; Weber, J. Chem. Phys. Lett. 1996, 248, 71-76.
31. Ianuzzi, M.; Kirchner, B.; Hutter, J. Chem. Phys. Lett. 2006, 421, 16-20.
32. (a) Strajbl, M.; Hong, G.; Warshel, A. J. Phys. Chem. B 2002, 106, 13333-13343.
33. (b) Olsson, M. H. M.; Hong, G.; Warshel, A. J. Am. Chem. Soc. 2003, 125, 5025-5039.
34. v. Wüllen, C. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; pp 43-82.
35. (a) Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
36. (b) Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611.
37. (a) ADF, Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 2006; http://www.scm.com.
38. (b) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
39. (a) Wesolowski, T. A.; Chermette, H.; Weber, J. J. Chem. Phys. 1996, 105, 9182-9190.
40. (b) Wesolowski, T. A.; Ellinger, Y.; Weber, J. J. Chem. Phys. 1998, 108. 6078-6083.
41. Wesolowski, T. A. J. Chem. Phys. 1997, 106, 8516-8526.
42. Lembarki, A.; Chermette, H. Phys Rev. A 1994, 50, 5328-5331.
43. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
44. Jacob, C. R.; Bulo, R. E.; Visscher, L. Manuscript in preparation.
45. http://www.python.org/.
46. Kalé, L.; Skeel, R.; Bhandarkar, M.; Brunner, R.; Gursoy, A.; Krawetz, N.; Phillips, J.; Shinozaki, A.; Varadarajan, K.; Schulten, K. J. Comput. Phys. 1999, 151, 283-312.
47. Grabuleda, X.; Jaime, C.; Kollman, P. A. J. Comput. Chem. 2000, 21, 901-908.
48. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
49. (a) Wang, J.; Kollman, P. A. J. Comput Chem. 2001, 22, 1219-1228.
50. (b) Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230-252.
51. (a) Hutter J. et al. Computer code CPMD version 3.11.1, 1990-2005, Copyright IBM Corp. and MPI-FKF Stuttgart; http://www.cpmd.org.
52. (b) Hutter, J.; Curioni, A. ChemPhysChem 2005, 6, 1788-1793.
53. Marx, D.; Hutter, J. Ab-initio molecular dynamcs: Theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; Vol. 1 of NIC Series; John von Neumann Institute for Computing: Jülich, Germany, 2000; pp 301-449.
54. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
55. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
56. Troulliers, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
57. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425-1428.
58. Pennanen, T. S.; Vaara, J.; Lantto, P.; Sillanpää, A. J.; Laasonen, K.; Jokisaari, J. J. Am. Chem. Soc. 2004, 126, 11093-11102.
59. Reimers, J. R.; Hall, L. E. J. Am. Chem. Soc. 1999, 121, 3730-3744.
60. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Report on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 212.
61. Bakó, I.; Megyes, T.; Grósz, T.; Pálinkás, G.; Dore, J. J. Mol. Liq. 2006, 125, 174-180.
62. Jacob, C. R.; Wesolowski, T. A.; Visscher, L. J. Chem. Phys. 2005, 123, 174104.
63. Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J. Chem. Phys. 2002, 116, 1760-1772.
64. Görling, A. J. Chem. Phys. 2005, 123, 062203.
65. Poater, J.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 2003, 118, 8584-8593.
66. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chem. Phys. Lett. 1999, 302, 199-207.