SCOPUS 정보 검색 플랫폼

ChemPhysChem

Volumn 7, Issue 12, 2006, Pages 2578-2584

First principles and experimental 1H NMR signatures of solvated ions: The case of HCl(aq)

(4) Murakhtina, Tatiana a Heuft, Jasper b Meijer, Evert Jan b Sebastiani, Daniel a

a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH (Germany)

b UNIVERSITY OF AMSTERDAM (Netherlands)

Author keywords

Ab initio calculations; Hydrochloric acid; Molecular dynamics; NMR spectroscopy; Solvation

Indexed keywords

CHEMICAL SHIFT; CHLORINE COMPOUNDS; HYDROCHLORIC ACID; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVATION;

AB INITIO CALCULATIONS; ACID CONCENTRATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; EXPERIMENTAL SPECTRA; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HYDROGEN CHLORIDE; NMR CHEMICAL SHIFTS;

CALCULATIONS;

EID: 33845897904 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.200600385 Document Type: Article

Times cited : (44)

References (63)

1
- 0034662843
- A. Soper, P. Rossky, Chem. Phys. 2000, 258, 107-108.
- (2000) Chem. Phys. , vol.258 , pp. 107-108
- Soper, A.¹ Rossky, P.²

2
- 0003444323
- Academic Press, New York
- N. B. Colthup, L. H. Daly, S. E. Wiberley, Introduction to Infrared and Raman Spectroscopy, Academic Press, New York, 1975.
- (1975) Introduction to Infrared and Raman Spectroscopy
- Colthup, N.B.¹ Daly, L.H.² Wiberley, S.E.³

3
- 2342558053
- P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. Naslund, T. Hirsch, L. Ojamae, P. Glatzel, L. G. M. Pettersson, A. Nilsson, Science 2004, 304, 995-999.
- (2004) Science , vol.304 , pp. 995-999
- Wernet, P.¹ Nordlund, D.² Bergmann, U.³ Cavalleri, M.⁴ Odelius, M.⁵ Ogasawara, H.⁶ Naslund, L.⁷ Hirsch, T.⁸ Ojamae, L.⁹ Glatzel, P.¹⁰ Pettersson, L.G.M.¹¹ Nilsson, A.¹²

4
- 7444231098
- J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2004, 306, 851-853.
- (2004) Science , vol.306 , pp. 851-853
- Smith, J.D.¹ Cappa, C.D.² Wilson, K.R.³ Messer, B.M.⁴ Cohen, R.C.⁵ Saykally, R.J.⁶

5
- 20944436357
- A. Nilsson, P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, M. Cavalleri, M. Odelius, H. Ogasawara, L.-Å. Naslund, T. K. Hirsch, L. Ojamae, P. Glatzel, L. G. M. Pettersson, Science 2005, 308, 793a.
- (2005) Science , vol.308
- Nilsson, A.¹ Wernet, P.² Nordlund, D.³ Bergmann, U.⁴ Cavalleri, M.⁵ Odelius, M.⁶ Cavalleri, M.⁷ Odelius, M.⁸ Ogasawara, H.⁹ Naslund, L.-Å.¹⁰ Hirsch, T.K.¹¹ Ojamae, L.¹² Glatzel, P.¹³ Pettersson, L.G.M.¹⁴

6
- 27144497691
- J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2005, 308, 793b.
- (2005) Science , vol.308
- Smith, J.D.¹ Cappa, C.D.² Wilson, K.R.³ Messer, B.M.⁴ Cohen, R.C.⁵ Saykally, R.J.⁶

7
- 5044239746
- E. Pines, D. Pines, Y. Z. Ma, G. R. Fleming, ChemPhysChem 2004, 5, 1315-1327.
- (2004) ChemPhysChem , vol.5 , pp. 1315-1327
- Pines, E.¹ Pines, D.² Ma, Y.Z.³ Fleming, G.R.⁴

8
- 0003472812
- Dover, Mineola
- B. E. Warren, X-Ray Diffraction, Dover, Mineola, 1990.
- (1990) X-Ray Diffraction
- Warren, B.E.¹

9
- 0037193026
- A. Putrino, M. Parrinello, Phys. Rev. Lett. 2002, 88, 176 401.
- (2002) Phys. Rev. Lett. , vol.88 , pp. 176401
- Putrino, A.¹ Parrinello, M.²

10
- 22844447500
- P. Umari, A. Pasquarello, Diamond Relat. Mater. 2005, 14, 1255-1261.
- (2005) Diamond Relat. Mater. , vol.14 , pp. 1255-1261
- Umari, P.¹ Pasquarello, A.²

11
- 0031576302
- P. L. Silvestrelli, M. Bernasconi, M. Parrinello, Chem. Phys. Lett. 1997, 277, 478-482.
- (1997) Chem. Phys. Lett. , vol.277 , pp. 478-482
- Silvestrelli, P.L.¹ Bernasconi, M.² Parrinello, M.³

12
- 0141994509
- M. Gaigeot, M. Sprik, J. Chem. Phys. 2003, 107, 10 344-10 358.
- (2003) J. Chem. Phys. , vol.107 , pp. 10344-10358
- Gaigeot, M.¹ Sprik, M.²

13
- 33745416077
- T. Murakhtina, L. Delle Site, D. Sebastiani, ChemPhysChem 2006, 7, 1215-1219.
- (2006) ChemPhysChem , vol.7 , pp. 1215-1219
- Murakhtina, T.¹ Delle Site, L.² Sebastiani, D.³

14
- 0003096451
- M. Bühl, M. Kaupp, O. L. Malkina, V. Malkin, J. Comput. Chem. 1999, 20, 91-105.
- (1999) J. Comput. Chem. , vol.20 , pp. 91-105
- Bühl, M.¹ Kaupp, M.² Malkina, O.L.³ Malkin, V.⁴

15
- 31144459057
- C. J. Jameson, A. C. de Dios, Nucl. Magn. Reson. 2004, 33, 47-75.
- (2004) Nucl. Magn. Reson. , vol.33 , pp. 47-75
- Jameson, C.J.¹ De Dios, A.C.²

16
- 3042640517
- (Eds.: M. Kaupp, M. Bühl, M. Malkin, G. Vladimir), Wiley-VCH, Weinheim
- Calculations of NMR and EPR Parameters (Eds.: M. Kaupp, M. Bühl, M. Malkin, G. Vladimir), Wiley-VCH, Weinheim, 2004.
- (2004) Calculations of NMR and EPR Parameters

17
- 0038634810
- G. Goward, D. Sebastiani, I. Schnell, H. W. Spiess, J. Am. Chem. Soc. 2003, 125, 5792-5800.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 5792-5800
- Goward, G.¹ Sebastiani, D.² Schnell, I.³ Spiess, H.W.⁴

18
- 22944463845
- J. R. Yates, T. N. Pham, C. J. Pickard, F. Mauri, A. M. Amado, A. M. Gil, S. P. Brown, J. Am. Chem. Soc. 2005, 127, 10 216-10 220.
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 10216-10220
- Yates, J.R.¹ Pham, T.N.² Pickard, C.J.³ Mauri, F.⁴ Amado, A.M.⁵ Gil, A.M.⁶ Brown, S.P.⁷

19
- 23844525163
- C. Gervais, R. Dupree, K. J. Pike, C. Bonhomme, M. Profeta, C. J. Pickard, F. Mauri, J. Phys. Chem. A 2005, 109, 6960-6969.
- (2005) J. Phys. Chem. A , vol.109 , pp. 6960-6969
- Gervais, C.¹ Dupree, R.² Pike, K.J.³ Bonhomme, C.⁴ Profeta, M.⁵ Pickard, C.J.⁶ Mauri, F.⁷

20
- 34547853664
- J. Schmidt, D. Sebastiani, J. Chem. Phys. 2005, 123, 074 501.
- (2005) J. Chem. Phys. , vol.123 , pp. 074501
- Schmidt, J.¹ Sebastiani, D.²

21
- 15044346716
- M. Schulz-Dobrick, T. Metzroth, H. W. Spiess, J. Gauss, I. Schnell, ChemPhysChem 2005, 6, 315-327.
- (2005) ChemPhysChem , vol.6 , pp. 315-327
- Schulz-Dobrick, M.¹ Metzroth, T.² Spiess, H.W.³ Gauss, J.⁴ Schnell, I.⁵

22
- 0034639448
- B. Pfrommer, F. Mauri, S. Louie, J. Am. Chem. Soc. 2000, 122, 123-129.
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 123-129
- Pfrommer, B.¹ Mauri, F.² Louie, S.³

23
- 84962385709
- R. A. Klein, B. Mennuci, J. Tomasi, J. Phys. Chem. A 2004, 108, 5851-5863.
- (2004) J. Phys. Chem. A , vol.108 , pp. 5851-5863
- Klein, R.A.¹ Mennuci, B.² Tomasi, J.³

24
- 0037119289
- D. Sebastiani, M. Parrinello, ChemPhysChem 2002, 3, 675-679.
- (2002) ChemPhysChem , vol.3 , pp. 675-679
- Sebastiani, D.¹ Parrinello, M.²

25
- 28844476847
- M. Sharma, R. Resta, R. Car, Phys. Rev. Lett. 2005, 95, 187 401.
- (2005) Phys. Rev. Lett. , vol.95 , pp. 187401
- Sharma, M.¹ Resta, R.² Car, R.³

26
- 26544447599
- K. Laasonen, M. Sprik, M. Parrinello, R. Car, J. Chem. Phys. 1993, 99, 9080-9089.
- (1993) J. Chem. Phys. , vol.99 , pp. 9080-9089
- Laasonen, K.¹ Sprik, M.² Parrinello, M.³ Car, R.⁴

27
- 0142057630
- P. Silvestrelli, M. Parrinello, J. Chem. Phys. 1999, 111, 3572-3580.
- (1999) J. Chem. Phys. , vol.111 , pp. 3572-3580
- Silvestrelli, P.¹ Parrinello, M.²

28
- 22644445168
- D. Sebastiani, L. Delle Site, J. Chem. Theory Comput. 2005, 1, 78-82.
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 78-82
- Sebastiani, D.¹ Delle Site, L.²

29
- 0036571188
- M. A. Henderson, Surf. Sci. Rep. 2002, 46, 1-308.
- (2002) Surf. Sci. Rep. , vol.46 , pp. 1-308
- Henderson, M.A.¹

30
- 10444229231
- R. Ludwig, Angew. Chem. 2003, 115, 3580-3582;
- (2003) Angew. Chem. , vol.115 , pp. 3580-3582
- Ludwig, R.¹

31
- 0041529869
- Angew. Chem. Int. Ed. 2003, 42, 3458-3460.
- (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 3458-3460

32
- 0036140587
- S. Raugei, M. Klein, J. Chem. Phys. 2002, 116, 196-202.
- (2002) J. Chem. Phys. , vol.116 , pp. 196-202
- Raugei, S.¹ Klein, M.²

33
- 0000128388
- T. von Rosenvinge, M. E. Tuckerman, M. L. Klein, Faraday Discuss. 1997, 106, 273-289.
- (1997) Faraday Discuss. , vol.106 , pp. 273-289
- Von Rosenvinge, T.¹ Tuckerman, M.E.² Klein, M.L.³

34
- 0037206795
- A. J. Sillanpaa, C. Simon, M. L. Klein, K. Laasonen, J. Phys. Chem. B 2002, 106, 11 315-11 322.
- (2002) J. Phys. Chem. B , vol.106 , pp. 11315-11322
- Sillanpaa, A.J.¹ Simon, C.² Klein, M.L.³ Laasonen, K.⁴

35
- 8144221734
- S. L. Raugei, M. L. Klein, ChemPhysChem 2004, 5, 1569-1576.
- (2004) ChemPhysChem , vol.5 , pp. 1569-1576
- Raugei, S.L.¹ Klein, M.L.²

36
- 13444260800
- C. Simon, M. L. Klein, ChemPhysChem 2005, 6, 148-153.
- (2005) ChemPhysChem , vol.6 , pp. 148-153
- Simon, C.¹ Klein, M.L.²

37
- 33745541710
- J. M. Heuft, E. J. Meijer, Phys. Chem. Chem. Phys. 2006, 8, 3116-3123.
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3116-3123
- Heuft, J.M.¹ Meijer, E.J.²

38
- 24944456245
- M. Boero, T. Ikeshoji, K. Terakura, ChemPhysChem 2005, 6, 1775-1779.
- (2005) ChemPhysChem , vol.6 , pp. 1775-1779
- Boero, M.¹ Ikeshoji, T.² Terakura, K.³

39
- 25144442696
- F. C. Lightstone, E. Schwegler, M. Allesch, F. Gygi, G. Galli, ChemPhysChem 2005, 6, 1745-1749.
- (2005) ChemPhysChem , vol.6 , pp. 1745-1749
- Lightstone, F.C.¹ Schwegler, E.² Allesch, M.³ Gygi, F.⁴ Galli, G.⁵

40
- 0001723472
- M. Sprik, J. Hutter, M. Parrinello, J. Chem. Phys. 1996, 105, 1142-1152.
- (1996) J. Chem. Phys. , vol.105 , pp. 1142-1152
- Sprik, M.¹ Hutter, J.² Parrinello, M.³

41
- 2542496884
- B. Hetényi, F. D. Angelis, P. Giannozzi, R. Car, J. Chem. Phys. 2004, 120, 8632-8637.
- (2004) J. Chem. Phys. , vol.120 , pp. 8632-8637
- Hetényi, B.¹ Angelis, F.D.² Giannozzi, P.³ Car, R.⁴

42
- 34547926105
- B. Hetenyi, F. D. Angelis, P. Giannozzi, R. Car, J. Chem. Phys. 2006, 124, 099 901.
- (2006) J. Chem. Phys. , vol.124 , pp. 099901
- Hetenyi, B.¹ Angelis, F.D.² Giannozzi, P.³ Car, R.⁴

43
- 4444372137
- I.-F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, M. Parrinello, J. Phys. Chem. B 2004, 108, 12 990-12 998.
- (2004) J. Phys. Chem. B , vol.108 , pp. 12990-12998
- Kuo, I.-F.W.¹ Mundy, C.J.² McGrath, M.J.³ Siepmann, J.I.⁴ VandeVondele, J.⁵ Sprik, M.⁶ Hutter, J.⁷ Chen, B.⁸ Klein, M.L.⁹ Mohamed, F.¹⁰ Krack, M.¹¹ Parrinello, M.¹²

44
- 22944439420
- J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, M. Parrinello, J. Chem. Phys. 2005, 122, 014 515.
- (2005) J. Chem. Phys. , vol.122 , pp. 014515
- VandeVondele, J.¹ Mohamed, F.² Krack, M.³ Hutter, J.⁴ Sprik, M.⁵ Parrinello, M.⁶

45
- 4243553426
- A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
- (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
- Becke, A.D.¹

46
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

47
- 0000160164
- S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 1996, 54, 1703-1710.
- (1996) J. Hutter, Phys. Rev. B , vol.54 , pp. 1703-1710
- Goedecker, S.¹ Teter, M.²

48
- 0000083717
- C. Hartwigsen, S. Goedecker, J. Hutter, Phys. Rev. B 1998, 58, 3641-3662.
- (1998) Phys. Rev. B , vol.58 , pp. 3641-3662
- Hartwigsen, C.¹ Goedecker, S.² Hutter, J.³

49
- 0348162673
- D. Sebastiani, Mod. Phys. Lett. B 2003, 17, 1301-1319.
- (2003) Mod. Phys. Lett. B , vol.17 , pp. 1301-1319
- Sebastiani, D.¹

50
- 0000671855
- M. Tuckerman, D. Marx, M. Klein, M. Parrinello, J. Chem. Phys. 1996, 104, 5579-5588.
- (1996) J. Chem. Phys. , vol.104 , pp. 5579-5588
- Tuckerman, M.¹ Marx, D.² Klein, M.³ Parrinello, M.⁴

51
- 0031034836
- M. Tuckerman, D. Marx, M. Klein, M. Parrinello, Science 1997, 275, 817-820.
- (1997) Science , vol.275 , pp. 817-820
- Tuckerman, M.¹ Marx, D.² Klein, M.³ Parrinello, M.⁴

52
- 18144397474
- S. Rossano, F. Mauri, C. J. Pickard, I. Farnan, J. Phys. Chem. B 2005, 109, 7245-7250.
- (2005) J. Phys. Chem. B , vol.109 , pp. 7245-7250
- Rossano, S.¹ Mauri, F.² Pickard, C.J.³ Farnan, I.⁴

53
- 33744901437
- P. Vidossich, S. Piana, A. Miani, P. Carloni, J. Am. Chem. Soc. 2006, 128, 7215-7221.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 7215-7221
- Vidossich, P.¹ Piana, S.² Miani, A.³ Carloni, P.⁴

54
- 0001744418
- M. D. Fenn, E. Spinner, J. Phys. Chem. 1984, 88, 3993-3997.
- (1984) J. Phys. Chem. , vol.88 , pp. 3993-3997
- Fenn, M.D.¹ Spinner, E.²

55
- 0035868721
- D. Sebastiani, M. Parrinello, J. Phys. Chem. A 2001, 105, 1951-1958.
- (2001) J. Phys. Chem. A , vol.105 , pp. 1951-1958
- Sebastiani, D.¹ Parrinello, M.²

56
- 0038753870
- D. Sebastiani, G. Goward, I. Schnell, H. W. Spiess, J. Mol. Struct. 2003, 625, 283-288.
- (2003) J. Mol. Struct. , vol.625 , pp. 283-288
- Sebastiani, D.¹ Goward, G.² Schnell, I.³ Spiess, H.W.⁴

57
- 31144463993
- D. Sebastiani, ChemPhysChem 2006, 7, 164-175.
- (2006) ChemPhysChem , vol.7 , pp. 164-175
- Sebastiani, D.¹

58
- 0942288567
- J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, G. Galli, J. Chem. Phys. 2004, 120, 300-311.
- (2004) J. Chem. Phys. , vol.120 , pp. 300-311
- Grossman, J.C.¹ Schwegler, E.² Draeger, E.W.³ Gygi, F.⁴ Galli, G.⁵

59
- 0003925497
- Copyright IBM Corp. and MPI-FKF Stuttgart
- J. Hutter et al., computer code CPMD, version 3.12, 1990-2005. Copyright IBM Corp. and MPI-FKF Stuttgart, http://www.cpmd.org.
- (1990) Computer Code CPMD, Version 3.12
- Hutter, J.¹

60
- 24944573869
- J. Hutter, A. Curioni, ChemPhysChem 2005, 6, 1788-1793.
- (2005) ChemPhysChem , vol.6 , pp. 1788-1793
- Hutter, J.¹ Curioni, A.²

61
- 33845884998
- note
- +)/(125 protons in total).

62
- 17144369144
- J. R. Yates, S. E. Dobbins, C. J. Pickard, F. Mauri, P. Y. Ghi, R. K. Harris, Phys. Chem. Chem. Phys. 2005, 7, 1402-1407.
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 1402-1407
- Yates, J.R.¹ Dobbins, S.E.² Pickard, C.J.³ Mauri, F.⁴ Ghi, P.Y.⁵ Harris, R.K.⁶

63
- 0001108719
- T. Gregor, F. Mauri, R. Car, J. Chem. Phys. 1999, 111, 1815-1822.
- (1999) J. Chem. Phys. , vol.111 , pp. 1815-1822
- Gregor, T.¹ Mauri, F.² Car, R.³

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