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Volumn 7, Issue 2, 2006, Pages 407-413

Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by Ab initio molecular dynamics simulations

(4) Raynaud, Christophe a Maron, Laurent a Daudey, Jean Pierre a Jolibois, Franck a

a UNIVERSITÉ DE TOULOUSE (France)

Author keywords

Ab initio calculations; Berry pseudorotation; Density functional calculations; Molecular dynamics; NMR spectroscopy

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; FRUITS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

19F NMR; AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; FLUORINE ATOMS; NMR SPECTRUM; PARAMETER COMPUTATIONS; PSEUDOROTATION; SPIN-SPIN COUPLING CONSTANTS;

MOLECULAR DYNAMICS;

EID: 32944463598 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.200500297 Document Type: Article

Times cited : (13)

References (65)

1
- 0000229497
- K. W. Hansen, L. S. Bartell, Inorg. Chem. 1965, 4, 1775.
- (1965) Inorg. Chem. , vol.4 , pp. 1775
- Hansen, K.W.¹ Bartell, L.S.²

2
- 0001356964
- R. R. Holmes, Acc. Chem. Res. 1972, 5, 296.
- (1972) Acc. Chem. Res. , vol.5 , pp. 296
- Holmes, R.R.¹

3
- 0003686598
- American Chemical Society, Washington, D.C.
- R. R. Holmes, Pentacoordinated Phosphorus-I and -II, Monographs 175 and 176, American Chemical Society, Washington, D.C., 1980.
- (1980) Pentacoordinated Phosphorus-I and -II, Monographs 175 and 176
- Holmes, R.R.¹

4
- 3242828517
- R. W. Shaw, T. X. Carroll, T. D. Thomas, J. Am. Chem. Soc. 1973, 95, 2033.
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 2033
- Shaw, R.W.¹ Carroll, T.X.² Thomas, T.D.³

5
- 0008131090
- R. W. Shaw, T. X. Carroll, T. D. Thomas, J. Am. Chem. Soc. 1973, 95, 5870.
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 5870
- Shaw, R.W.¹ Carroll, T.X.² Thomas, T.D.³

6
- 0141963879
- L. O. Brockway, J. Y. Beach, J. Am. Chem. Soc. 1938, 60, 1836.
- (1938) J. Am. Chem. Soc. , vol.60 , pp. 1836
- Brockway, L.O.¹ Beach, J.Y.²

7
- 0040828001
- H. S. Gutowsky, C. J. Hoffmann, J. Chem. Phys. 1951, 19, 1259.
- (1951) J. Chem. Phys. , vol.19 , pp. 1259
- Gutowsky, H.S.¹ Hoffmann, C.J.²

8
- 36849126997
- H. S. Gutowsky, D. W. McCall, C. P. Slichter, J. Chem. Phys. 1953, 21, 279.
- (1953) J. Chem. Phys. , vol.21 , pp. 279
- Gutowsky, H.S.¹ McCall, D.W.² Slichter, C.P.³

9
- 0006285156
- P. Lazzeretti, J. A. Tossell, J. Magn. Reson. 1986, 70, 461.
- (1986) J. Magn. Reson. , vol.70 , pp. 461
- Lazzeretti, P.¹ Tossell, J.A.²

10
- 1542389033
- C. J. Jameson, A. K. Jameson, S. Wille, J. Phys. Chem. 1979, 83, 3372.
- (1979) J. Phys. Chem. , vol.83 , pp. 3372
- Jameson, C.J.¹ Jameson, A.K.² Wille, S.³

11
- 15944383182
- R. S. Berry, J. Chem. Phys. 1960, 32, 933.
- (1960) J. Chem. Phys. , vol.32 , pp. 933
- Berry, R.S.¹

12
- 36149028035
- R. S. Berry, Rev. Mod. Phys. 1960, 32, 447.
- (1960) Rev. Mod. Phys. , vol.32 , pp. 447
- Berry, R.S.¹

13
- 0002965261
- H. Wasada, K. Hirao, J. Am. Chem. Soc. 1992, 114, 16.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 16
- Wasada, H.¹ Hirao, K.²

14
- 0008794572
- A. Strich, A. Veillard, J. Am. Chem. Soc. 1973, 95, 5574.
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 5574
- Strich, A.¹ Veillard, A.²

15
- 0041837028
- J. Breidung, W. Thiel, A. Komornicki, J. Phys. Chem. 1988, 92, 5603.
- (1988) J. Phys. Chem. , vol.92 , pp. 5603
- Breidung, J.¹ Thiel, W.² Komornicki, A.³

16
- 0002445474
- C. Daul, M. Frioud, O. Schafer, A. Selloni, Chem. Phys. Lett. 1996, 262, 74.
- (1996) Chem. Phys. Lett. , vol.262 , pp. 74
- Daul, C.¹ Frioud, M.² Schafer, O.³ Selloni, A.⁴

17
- 0037450550
- A. Caligiana, V. Aquilanti, R. Burcl, N. C. Handy, D. P. Tew, Chem. Phys. Lett. 2003, 369, 335.
- (2003) Chem. Phys. Lett. , vol.369 , pp. 335
- Caligiana, A.¹ Aquilanti, V.² Burcl, R.³ Handy, N.C.⁴ Tew, D.P.⁵

18
- 34948905355
- J. Gauss, J. F. Stanton, Adv. Chem. Phys. 2002, 123, 355.
- (2002) Adv. Chem. Phys. , vol.123 , pp. 355
- Gauss, J.¹ Stanton, J.F.²

19
- 0000584523
- T. Helgaker, M. Jaszunski, K. Ruud, Chem. Rev. 1999, 99, 293.
- (1999) Chem. Rev. , vol.99 , pp. 293
- Helgaker, T.¹ Jaszunski, M.² Ruud, K.³

20
- 0037010532
- J. Vaara, J. Jokisaari, R. E. Wasylishen, D. L. Bryce, Prog. Nucl. Magn. Reson. Spectrosc. 2002, 38, 233.
- (2002) Prog. Nucl. Magn. Reson. Spectrosc. , vol.38 , pp. 233
- Vaara, J.¹ Jokisaari, J.² Wasylishen, R.E.³ Bryce, D.L.⁴

21
- 0003096451
- M. Bühl, M. Kaupp, O. L. Malkina, V. G. Malkin, J. Comput. Chem. 1999, 20, 91.
- (1999) J. Comput. Chem. , vol.20 , pp. 91
- Bühl, M.¹ Kaupp, M.² Malkina, O.L.³ Malkin, V.G.⁴

22
- 1342280661
- C. J. Jameson, A. C. de Dios, Nucl. Magn. Reson. 2003, 32, 43.
- (2003) Nucl. Magn. Reson. , vol.32 , pp. 43
- Jameson, C.J.¹ De Dios, A.C.²

23
- 1642513550
- M. Jaszunski, Chem. Phys. Lett. 2004, 385, 122.
- (2004) Chem. Phys. Lett. , vol.385 , pp. 122
- Jaszunski, M.¹

24
- 0037119289
- D. Sebastini, M. Parrinello, ChemPhysChem 2002, 3, 675.
- (2002) ChemPhysChem , vol.3 , pp. 675
- Sebastini, D.¹ Parrinello, M.²

25
- 0037038562
- M. Bühl, J. Phys. Chem. A 2002, 106, 10 505.
- (2002) J. Phys. Chem. A , vol.106 , pp. 10505
- Bühl, M.¹

26
- 15244360338
- T. C. Ramalho, M. Bühl, Magn. Reson. Chem. 2005, 43, 139.
- (2005) Magn. Reson. Chem. , vol.43 , pp. 139
- Ramalho, T.C.¹ Bühl, M.²

27
- 84962440857
- O. Crescenzi, M. Pavone, F. De Angelis, V. Barone, J. Phys. Chem. B 2005, 109, 445.
- (2005) J. Phys. Chem. B , vol.109 , pp. 445
- Crescenzi, O.¹ Pavone, M.² De Angelis, F.³ Barone, V.⁴

28
- 2942590549
- M. Pavone, V. Barone, I. Ciofini, C. Adamo, J. Chem. Phys. 2004, 120, 9167.
- (2004) J. Chem. Phys. , vol.120 , pp. 9167
- Pavone, M.¹ Barone, V.² Ciofini, I.³ Adamo, C.⁴

29
- 16244387093
- T. Heine, K. Veitze, G. Seifert, Magn. Reson. Chem. 2004, 42, S199.
- (2004) Magn. Reson. Chem. , vol.42
- Heine, T.¹ Veitze, K.² Seifert, G.³

30
- 16244423722
- M. Bühl, S. Grigoleit, Organometallics 2005, 24, 1516.
- (2005) Organometallics , vol.24 , pp. 1516
- Bühl, M.¹ Grigoleit, S.²

31
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- Gaussian 98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterskl, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Closlowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998..
- (1998) Gaussian 98 (Revision A.7)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery, J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

32
- 0000189651
- A. D. J. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.J.¹

33
- 0002851019
- (Eds.: P. Ziesche, H. Eschrig), Akademie, Berlin
- J. P. Perdew in Electronic Structure of Solid. (Eds.: P. Ziesche, H. Eschrig), Akademie, Berlin, 1991, p. 11.
- (1991) Electronic Structure of Solid , pp. 11
- Perdew, J.P.¹

34
- 23244460838
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

35
- 0001622167
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1993, 48, 4978.
- (1993) Phys. Rev. B , vol.48 , pp. 4978
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

36
- 2842565972
- J. P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 1996, 54, 16 533.
- (1996) Phys. Rev. B , vol.54 , pp. 16533
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

37
- 0003454331
- (Eds.: J. F. Dobson, G. Vignale, M. P. Das), Plenum, New York
- K. Burke, J. P. Perdew, Y. Wang, Electronic Density Functional Theory: Recent Progress and New Directions (Eds.: J. F. Dobson, G. Vignale, M. P. Das), Plenum, New York, 1998.
- (1998) Electronic Density Functional Theory: Recent Progress and New Directions
- Burke, K.¹ Perdew, J.P.² Wang, Y.³

38
- 84944675147
- A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preub, J. Mol. Phys. 1993, 80, 1431.
- (1993) J. Mol. Phys. , vol.80 , pp. 1431
- Bergner, A.¹ Dolg, M.² Kuechle, W.³ Stoll, H.⁴ Preub, H.⁵

39
- 0032392664
- L. Maron, C. Teichtel, Chem. Phys. 1998, 237, 105.
- (1998) Chem. Phys. , vol.237 , pp. 105
- Maron, L.¹ Teichtel, C.²

40
- 4243606192
- R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

41
- 6344231300
- C. Raynaud, L. Maron, J.-P. Daudey, F. Jolibois, Phys. Chem. Chem. Phys. 2004, 6, 4226.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 4226
- Raynaud, C.¹ Maron, L.² Daudey, J.-P.³ Jolibois, F.⁴

42
- 22944467757
- L. Verlet, Phys. Rev. 1967, 159, 98.
- (1967) Phys. Rev. , vol.159 , pp. 98
- Verlet, L.¹

43
- 34547809547
- S. Nosé, J. Chem. Phys. 1984, 81, 511.
- (1984) J. Chem. Phys. , vol.81 , pp. 511
- Nosé, S.¹

44
- 0001538909
- W. G. Hoover, Phys. Rev. A 1985, 31, 1695.
- (1985) Phys. Rev. A , vol.31 , pp. 1695
- Hoover, W.G.¹

45
- 0000719180
- F. London, J. Phys. Radium. 1937, 8, 397.
- (1937) J. Phys. Radium. , vol.8 , pp. 397
- London, F.¹

46
- 40749094858
- R. Ditchfield, Mol. Phys. 1974, 27, 789.
- (1974) Mol. Phys. , vol.27 , pp. 789
- Ditchfield, R.¹

47
- 84857628114
- J. L. Dodds, R. McWeeny, A. J. Sadlej, Mol. Phys. 1980, 41, 1419.
- (1980) Mol. Phys. , vol.41 , pp. 1419
- Dodds, J.L.¹ McWeeny, R.² Sadlej, A.J.³

48
- 33750181960
- R. McWeeny, Phys. Rev. 1962, 126, 1028.
- (1962) Phys. Rev. , vol.126 , pp. 1028
- McWeeny, R.¹

49
- 11744305193
- K. Wolinski, J. F. Hilton, P. Pulay, J. Am. Chem. Soc. 1990, 112, 8251.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hilton, J.F.² Pulay, P.³

50
- 0034511587
- T. Helgaker, M. Watson, N. C. Handy, J. Chem. Phys. 2000, 113, 9402.
- (2000) J. Chem. Phys. , vol.113 , pp. 9402
- Helgaker, T.¹ Watson, M.² Handy, N.C.³

51
- 0034271229
- V. Sychrovsky, J. Grafenstein, D. Cremer, J. Chem. Phys. 2000, 113, 3530.
- (2000) J. Chem. Phys. , vol.113 , pp. 3530
- Sychrovsky, V.¹ Grafenstein, J.² Cremer, D.³

52
- 0003422992
- Gaussian Inc., Pittsburgh
- Description of basis sets can be found in the following: J. B. F. Foresman, A. Frisch in Exploring chemistry with electronic structure methods, 2nd ed., Gaussian Inc., Pittsburgh, 1998.
- (1998) Exploring Chemistry with Electronic Structure Methods, 2nd Ed.
- Foresman, J.B.F.¹ Frisch, A.²

53
- 37049108455
- C. J. Marsden, J. Chem. Soc. Chem. Commun. 1984, 401.
- (1984) J. Chem. Soc. Chem. Commun. , pp. 401
- Marsden, C.J.¹

54
- 0344846178
- C. J. Marsden, J. Chem. Phys. 1987, 87, 6626.
- (1987) J. Chem. Phys. , vol.87 , pp. 6626
- Marsden, C.J.¹

55
- 0344305098
- V. P. Spiridonov, A. A. Ischenko, L. S. Ivashkevich, J. Mol. Struct. 1981, 72, 153.
- (1981) J. Mol. Struct. , vol.72 , pp. 153
- Spiridonov, V.P.¹ Ischenko, A.A.² Ivashkevich, L.S.³

56
- 0010390920
- L. S. Bernstein, J. J. Kim, K. S. Pitzer, S. Abramowitz, I. W. Levin, J. Chem. Phys. 1975, 62, 3671.
- (1975) J. Chem. Phys. , vol.62 , pp. 3671
- Bernstein, L.S.¹ Kim, J.J.² Pitzer, K.S.³ Abramowitz, S.⁴ Levin, I.W.⁵

57
- 36749120873
- L. S. Bernstein, S. Abramowitz, I. W. Levin, J. Chem. Phys. 1976, 64, 3228.
- (1976) J. Chem. Phys. , vol.64 , pp. 3228
- Bernstein, L.S.¹ Abramowitz, S.² Levin, I.W.³

58
- 0000714740
- P. Meakin, E. L. Muetterties, J. P. Jesson, J. Am. Chem. Soc. 1972, 94, 5271.
- (1972) J. Am. Chem. Soc. , vol.94 , pp. 5271
- Meakin, P.¹ Muetterties, E.L.² Jesson, J.P.³

59
- 0001574823
- P. J. Wilson, R. D. Amos, N. C. Handy, Mol. Phys. 1999, 97, 757.
- (1999) Mol. Phys. , vol.97 , pp. 757
- Wilson, P.J.¹ Amos, R.D.² Handy, N.C.³

60
- 0001300255
- P. J. Wilson, D. J. Tozer, Chem. Phys. Lett. 2001, 337, 341.
- (2001) Chem. Phys. Lett. , vol.337 , pp. 341
- Wilson, P.J.¹ Tozer, D.J.²

61
- 0034511587
- T. Helgaker, M. Watson, N. C. Handy, J. Chem. Phys. 2000, 113, 9402.
- (2000) J. Chem. Phys. , vol.113 , pp. 9402
- Helgaker, T.¹ Watson, M.² Handy, N.C.³

62
- 0001010310
- O. L. Malkina, D. R. Salahub, V. G. Malkin, J. Chem. Phys. 1996, 105, 8793.
- (1996) J. Chem. Phys. , vol.105 , pp. 8793
- Malkina, O.L.¹ Salahub, D.R.² Malkin, V.G.³

63
- 0345531529
- M. Pecul, T. Helgaker, Int. J. Mol. Sci. 2003, 4, 143.
- (2003) Int. J. Mol. Sci. , vol.4 , pp. 143
- Pecul, M.¹ Helgaker, T.²

64
- 32944465773
- I. Ugi, F. Ramirez, D. Marquarding, H. Klusacek, G. Gokel, P. Gillespie, Angew. Chem. 1970, 82, 766;
- (1970) Angew. Chem. , vol.82 , pp. 766
- Ugi, I.¹ Ramirez, F.² Marquarding, D.³ Klusacek, H.⁴ Gokel, G.⁵ Gillespie, P.⁶

65
- 0000897087
- Angew. Chem. Int. Ed. Engl. 1970, 9, 725.
- (1970) Angew. Chem. Int. Ed. Engl. , vol.9 , pp. 725

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