A model proton-transfer system in the condensed phase: NH 4+ OOH-, a crystal with short intermolecular H-bonds

Journal of Chemical Physics

Volumn 133, Issue 16, 2010, Pages

  Churakov, Andrei V ^a   Prikhodchenko, Petr V ^a,b   Lev, Ovadia ^b   Medvedev, Alexander G ^a   Tripol'Skaya, Tatiana A ^a   Vener, Mikhail V ^c  

^a KURNAKOV INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Russian Federation)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^c MENDELEEV UNIVERSITY OF CHEMICAL TECHNOLOGY OF RUSSIA   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION BAND; AMMONIUM IONS; BOND ENERGIES; CONDENSED PHASE; H-BONDS; INFINITE CHAINS; IR SPECTRUM; LOCAL-MINIMUM STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN ATOM; PERDEW-BURKE-ERNZERHOF; PERIODIC BOUNDARY CONDITIONS; PLANE-WAVE BASIS SET; SPACE GROUP CC; SPACE GROUPS; THREE-DIMENSIONAL NETWORKS; UNIT CELLS; X RAY DATA;

ABSORPTION SPECTROSCOPY; AMMONIUM COMPOUNDS; COMPUTER SIMULATION; HYDROGEN BONDS; IONS; MOLECULAR DYNAMICS; OXYGEN; PROTON TRANSFER;

CRYSTAL STRUCTURE;

EID: 78149364253     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3493688     Document Type: Article

References (95)

1. The Hydrogen Bond. Recent Developments in Theory and Experiment, edited by, P. Schuster, G. Zundel, and, C. Sandorfy, (North-Holland, Amsterdam, 1976), Vols. 1-3.
2. Tunneling in Chemical Reactions, edited by, V. A. Benderskii, V. I. Goldanskii, and, J. Jortner, Vol. 170, Issue 3 (1995).
3. Hydrogen-Transfer Reactions. Handbook/Reference Book, edited by, J. T. Hynes, J. P. Klinman, H. -H. Limbach, and, R. L. Schowen, (Wiley-VCH, Weinheim, 2006), Vols. 1-4.
4. Excited-State Hydrogen Bonding and Hydrogen Transfer, edited by, K. -L. Han, and, G. -J. Zhao, (Wiley-VCH, Weinheim, 2010), Vol. 1, p. 2.
5. S. L. Baughcum, R. W. Duerst, W. F. Rowe, Z. Smith, and E. B. Wilson, J. Am. Chem. Soc. JACSAT 0002-7863 103, 6296 (1981). 10.1021/ja00411a005
6. H. Sekiya, Y. Nagashima, and Y. Nishimura, J. Chem. Phys. JCPSA6 0021-9606 92, 5761 (1990). 10.1063/1.458396
7. R. L. Redington and R. L. Sams, J. Phys. Chem. A JPCAFH 1089-5639 106, 7494 (2002). 10.1021/jp0122631 (Pubitemid 35382550)
8. C. C. Costain and G. P. Srivastava, J. Chem. Phys. JCPSA6 0021-9606 41, 1620 (1964). 10.1063/1.1726133
9. F. Madeja and M. Havenith, J. Chem. Phys. JCPSA6 0021-9606 117, 7162 (2002). 10.1063/1.1507581 (Pubitemid 35354163)
10. C. Emmeluth, M. A. Suhm, and D. Luckhaus, J. Chem. Phys. JCPSA6 0021-9606 118, 2242 (2003). 10.1063/1.1532339
11. K. R. Asmis, N. L. Pivonka, G. Santambrogio, M. Brümmer, C. Kaposta, D. M. Neumark, and L. Wöste, Science SCIEAS 0036-8075 299, 1375 (2003). 10.1126/science.1081634 (Pubitemid 36254646)
12. T. D. Fridgen, T. B. McMahon, L. MacAleese, J. Lemaire, and P. Maitre, J. Phys. Chem. A JPCAFH 1089-5639 108, 9008 (2004). 10.1021/jp040486w
13. U. Buck and F. Huisken, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 100, 3863 (2000). 10.1021/cr990054v (Pubitemid 32067781)
14. G. M. Florio, C. J. Gruenloh, R. C. Quimpo, and T. S. Zwier, J. Chem. Phys. JCPSA6 0021-9606 113, 11143 (2000). 10.1063/1.1324613 (Pubitemid 32087602)
15. M. Meuwly, A. Bach, and S. Leutwyler, J. Am. Chem. Soc. JACSAT 0002-7863 123, 11446 (2001). 10.1021/ja010893a (Pubitemid 33070603)
16. H. -C. Chang, C. -C. Wu, and J. -L. Kuo, Int. Rev. Phys. Chem. IRPCDL 0144-235X 24, 553 (2005). 10.1080/01442350500448116
17. N. I. Hammer, E. G. Diken, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, J. M. Bowman, and S. Carter, J. Chem. Phys. JCPSA6 0021-9606 122, 244301 (2005). 10.1063/1.1927522 (Pubitemid 41012626)
18. G. Zundel, Adv. Chem. Phys. ADCPAA 0065-2385 111, 1 (2000). 10.1002/9780470141700.ch1
19. N. B. Librovich, V. P. Sakun, and N. D. Sokolov, Chem. Phys. CMPHC2 0301-0104 39, 351 (1979). 10.1016/0301-0104(79)80155-X
20. M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 103, 150 (1995). 10.1063/1.469654
21. N. Agmon, Chem. Phys. Lett. CHPLBC 0009-2614 244, 456 (1995). 10.1016/0009-2614(95)00905-J
22. R. Meyer and R. R. Ernst, J. Chem. Phys. JCPSA6 0021-9606 93, 5518 (1990). 10.1063/1.459621
23. V. P. Sakun, M. V. Vener, and N. D. Sokolov, J. Chem. Phys. JCPSA6 0021-9606 105, 379 (1996). 10.1063/1.471914
24. M. A. Neumann, S. Craciun, A. Corval, M. R. Johnson, J. A. Horsewill, V. A. Benderskii, and H. P. Trommsdorff, Ber. Bunsenges. Phys. Chem. BBPCAX 0005-9021 102, 325 (1998).
25. M. Benoit, A. H. Romero, and D. Marx, Phys. Rev. Lett. PRLTAO 0031-9007 89, 145501 (2002). 10.1103/PhysRevLett.89.145501
26. C. Manca, C. Tanner, and S. Leutwyler, Int. Rev. Phys. Chem. IRPCDL 0144-235X 24, 457 (2005). 10.1080/01442350500390912
27. A. Shinobu and N. Agmon, J. Phys. Chem. A JPCAFH 1089-5639 113, 7253 (2009). 10.1021/jp8102047
28. E. S. Stoyanov, I. V. Stoyanova, F. S. Tham, and C. A. Reed, J. Am. Chem. Soc. JACSAT 0002-7863 131, 17540 (2009). 10.1021/ja907708g
29. A. N. Isaev, J. Phys. Chem. A JPCAFH 1089-5639 114, 2201 (2010). 10.1021/jp908259p
30. U. S. Raghavender, Kantharaju, S. Aravinda, N. Shamala, and P. Balaram, J. Am. Chem. Soc. JACSAT 0002-7863 132, 1075 (2010). 10.1021/ja9083978
31. M. V. Vener, A. V. Manaev, A. N. Egorova, and V. G. Tsirelson, J. Phys. Chem. A JPCAFH 1089-5639 111, 1155 (2007). 10.1021/jp067057d (Pubitemid 46339047)
32. M. V. Vener, A. V. Manaev, and V. G. Tsirelson, J. Phys. Chem. A JPCAFH 1089-5639 112, 13628 (2008). 10.1021/jp806616q
33. M. V. Vener, in Hydrogen-Transfer Reactions. Handbook/Reference Book, edited by, J. T. Hynes, J. P. Klinman, H. -H. Limbach, and, R. L. Schowen, (Wiley-VCH, Weinheim, 2006), p. 273. 10.1002/9783527611546.ch9
34. R. Vuilleumier and D. Borgis, J. Chem. Phys. JCPSA6 0021-9606 111, 4251 (1999). 10.1063/1.479723
35. J. Kim, U. W. Schmitt, J. A. Gruetzmacher, G. A. Voth, and N. E. Scherer, J. Chem. Phys. JCPSA6 0021-9606 116, 737 (2002). 10.1063/1.1423327 (Pubitemid 34068997)
36. E. Matsushita and T. Matsubara, Prog. Theor. Phys. PTPKAV 0033-068X 67, 1 (1982). 10.1143/PTP.67.1
37. W. Siebrand, T. A. Wildman, and M. Z. Zgierski, Chem. Phys. Lett. CHPLBC 0009-2614 98, 108 (1983). 10.1016/0009-2614(83)87107-3
38. A. Staib, D. Borgis, and J. T. Hynes, J. Chem. Phys. JCPSA6 0021-9606 102, 2487 (1995). 10.1063/1.468678
39. M. V. Basilevsky, A. V. Soudackov, and M. V. Vener, Chem. Phys. CMPHC2 0301-0104 200, 87 (1995). 10.1016/0301-0104(95)00227-F
40. A. Soudackov and S. Hammes-Schiffer, J. Am. Chem. Soc. JACSAT 0002-7863 121, 10598 (1999). 10.1021/ja992380y
41. Z. Smedarchina, W. Siebrand, A. Fernańdez-Ramos, and Q. Cui, J. Am. Chem. Soc. JACSAT 0002-7863 125, 243 (2003). 10.1021/ja0210594 (Pubitemid 36074847)
42. W. Dirscherl and B. Moersler, Justus Liebigs Ann. Chem. JLACBF 0075-4617 677, 177 (1964). 10.1002/jlac.19646770127
43. P. A. Gigùre, I. D. Liu, J. S. Dugdale, and J. A. Morrison, Can. J. Chem. CJCHAG 0008-4042 32, 117 (1954). 10.1139/v54-019
44. W. C. Schumb, C. N. Satterfield, and R. P. Wentworth, Hydrogen Peroxide (Reinhold, New York, 1955).
45. O. Maass and W. H. Hatcher, J. Am. Chem. Soc. JACSAT 0002-7863 42, 2569 (1920). 10.1021/ja01457a014
46. G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 64, 112 (2008). 10.1107/S0108767307043930
47. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL06 User's Manual (Universita di Torino, Torino, 2006).
48. J. Hutter, M. Parrinello, A. Alavi, D. Marx, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Röthlisberger, P. Giannozzi, T. Deutsch, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, and S. Billeter, CPMD, 3.11.1 (IBM Research Laboratory and MPI für Festkörperforschung, Stuttgart, 1995).
49. V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and C. M. Zikovich-Wilson, CRYSTAL 98 User's Manual (Universita di Torino, Torino, 1998).
50. C. Gatti, TOPOND98 User's Manual (CNR-CSRSRC, Milano, 1999).
51. M. V. Vener, A. N. Egorova, D. P. Fomin, and V. G. Tsirelson, J. Phys. Org. Chem. JPOCEE 0894-3230 22, 177 (2009). 10.1002/poc.1445
52. M. V. Vener, A. N. Egorova, D. P. Fomin, and V. G. Tsirelson, J. Mol. Struct. JMOSB4 0022-2860 972, 11 (2010). 10.1016/j.molstruc.2010.01.057
53. E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett. CHPLBC 0009-2614 285, 170 (1998). 10.1016/S0009-2614(98)00036-0
54. L. Sobczyk, S. J. Grabowski, and T. M. Krygowski, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 105, 3513 (2005) and references therein. 10.1021/cr030083c (Pubitemid 41622393)
55. N. Troullier and J. L. Martins, Phys. Rev. B PLRBAQ 0556-2805 43, 1993 (1991). 10.1103/PhysRevB.43.1993
56. S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, and P. Ugliengo, J. Chem. Phys. JCPSA6 0021-9606 127, 154102 (2007). 10.1063/1.2790019 (Pubitemid 351260737)
57. R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 80, 1800 (1998). 10.1103/PhysRevLett.80.1800
58. W. B. Bosma, L. E. Fried, and S. Mukamel, J. Chem. Phys. JCPSA6 0021-9606 98, 4413 (1993). 10.1063/1.465001
59. M. -P. Gaigeot and M. Sprik, J. Phys. Chem. B JPCBFK 1089-5647 107, 10344 (2003). 10.1021/jp034788u
60. R. Ramírez, T. Lopez-Ciudad, P. Kumar, and D. Marx, J. Chem. Phys. JCPSA6 0021-9606 121, 3973 (2004). 10.1063/1.1774986
61. M. V. Vener and J. Sauer, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 258 (2005). 10.1039/b412795a (Pubitemid 40159888)
62. N. D. Sokolov, M. V. Vener, and V. A. Savel'ev, J. Mol. Struct. JMOSB4 0022-2860 222, 365 (1990). 10.1016/0022-2860(90)85046-L
63. M. V. Vener, Chem. Phys. CMPHC2 0301-0104 166, 311 (1992). 10.1016/0301-0104(92)80091-9
64. O. Maas and W. H. Hatcher, J. Am. Chem. Soc. JACSAT 0002-7863 44, 934 (1922).
65. A. Simon and U. Uhlig, Chem. Ber. CHBEAM 0009-2940 85, 977 (1952). 10.1002/cber.19520850919
66. J. Tegenfeldt and I. Olovsson, Acta Crystallogr. ACSEBH 1600-5368 21, 934 (1966). 10.1107/S0365110X66004213
67. F. H. Allen, Acta Crystallogr. ACSEBH 1600-5368 58, 380 (2002). 10.1107/S0108768102003890 (Pubitemid 135702674)
68. A. Simon and H. Kriegsmann, Naturwiss. NATWAY 0028-1042 42, 14 (1955). 10.1007/BF01203589
69. O. Knop and P. A. Gigùre, Can. J. Chem. CJCHAG 0008-4042 37, 1794 (1959). 10.1139/v59-263
70. N. B. Librovich, V. P. Sakun, and N. D. Sokolov, Chem. Phys. CMPHC2 0301-0104 60, 425 (1981). 10.1016/0301-0104(81)80178-4
71. D. Jones, J. Roziere, J. Penfold, and J. Tomkinson, J. Mol. Struct. JMOSB4 0022-2860 195, 283 (1989). 10.1016/0022-2860(89)80175-9
72. H. Ratajczak, A. J. Barnes, J. Baran, A. M. Yaremko, Z. Latajka, and P. Dopieralski, J. Mol. Struct. JMOSB4 0022-2860 887, 9 (2008). 10.1016/j.molstruc.2007.10.005
73. R. L. Somorjai and D. F. Hornig, J. Chem. Phys. JCPSA6 0021-9606 36, 1980 (1962). 10.1063/1.1732814
74. M. V. Vener and N. D. Sokolov, Chem. Phys. Lett. CHPLBC 0009-2614 264, 429 (1997). 10.1016/S0009-2614(96)01356-5
75. Yu. V. Nelyubina, M. Yu. Antipin, and K. A. Lyssenko, Usp. Khim. USKHAB 0042-1308 79, 195 (2010).
76. S. Kong, I. G. Shenderovich, and M. V. Vener, J. Phys. Chem. A JPCAFH 1089-5639 114, 2393 (2010). 10.1021/jp911694r
77. T. Steiner, Angew. Chem., Int. Ed. ACIEF5 1433-7851 41, 48 (2002). 10.1002/1521-3773(20020104)41:1<48::AID-ANIE48>3.0.CO;2-U
78. L. Ojamäe, I. Shavitt, and S. J. Singer, Int. J. Quantum Chem. IJQCB2 0020-7608 56, 657 (1995). 10.1002/qua.560560872
79. A. Jezierska, J. J. Panek, and A. Koll, ChemPhysChem CPCHFT 1439-4235 9, 839 (2008). 10.1002/cphc.200700769
80. A. Jezierska-Mazzarello, R. Vuilleumier, J. J. Panek, and G. Ciccotti, J. Phys. Chem. B JPCBFK 1089-5647 114, 242 (2010). 10.1021/jp903501m
81. K. Marushkevich, L. Khriachtchev, J. Lundell, A. Domanskaya, and M. Räsänen, J. Phys. Chem. A JPCAFH 1089-5639 114, 3495 (2010). 10.1021/jp911515f
82. J. M. Williams, N. Dowling, R. Gunde, D. Hadzi, and B. Orel, J. Am. Chem. Soc. JACSAT 0002-7863 98, 1581 (1976). 10.1021/ja00422a051
83. J. Roziere, M. T. Roziere-Bories, and J. M. Williams, Inorg. Chem. INOCAJ 0020-1669 15, 2490 (1976). 10.1021/ic50164a034
84. F. Fillaux, A. Lautí, J. Tomkinson, and G. J. Kearly, Chem. Phys. CMPHC2 0301-0104 154, 135 (1991). 10.1016/0301-0104(91)89048-F
85. J. De Villepin, A. Novak, and J. Tomkinson, Chem. Phys. CMPHC2 0301-0104 48, 113 (1980). 10.1016/0301-0104(80)80011-5
86. F. Fillaux and J. Tomkinson, Chem. Phys. CMPHC2 0301-0104 158, 113 (1991). 10.1016/0301-0104(91)87059-5
87. N. D. Sokolov and M. V. Vener, Chem. Phys. CMPHC2 0301-0104 168, 29 (1992). 10.1016/0301-0104(92)80106-6
88. P. M. Tolstoy, S. N. Smirnov, I. G. Shenderovich, N. S. Golubev, G. S. Denisov, and H. -H. Limbach, J. Mol. Struct. JMOSB4 0022-2860 700, 19 (2004). 10.1016/j.molstruc.2004.02.023 (Pubitemid 38916789)
89. M. Polomska, T. Pawlowski, L. Szcsesniak, B. Hilczer, and L. Kirpichnikova, Ferroelectrics FEROA8 0015-0193 272, 81 (2002).
90. M. V. Vener and N. B. Librovich, Int. Rev. Phys. Chem. IRPCDL 0144-235X 28, 407 (2009). 10.1080/01442350903079955
91. D. Marx, ChemPhysChem CPCHFT 1439-4235 7, 1848 (2006). 10.1002/cphc.200600128
92. B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano, and P. Ugliengo, Cryst. Eng. Comm. CRECF4 1466-8033 10, 405 (2008).
93. T. Agaki, F. Imashiro, T. Terao, N. Hirota, and S. Hayashi, Chem. Phys. Lett. CHPLBC 0009-2614 139, 331 (1987). 10.1016/0009-2614(87)80567-5
94. M. Woerner, F. Zamponi, Z. Ansari, J. Dreyer, B. Freyer, M. Pŕmont-Schwarz, and T. Elsaesser, J. Chem. Phys. JCPSA6 0021-9606 133, 064509 (2010). 10.1063/1.3469779
95. M. V. Vener, X. Radzanska, and J. Sauer, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 1702 (2009). 10.1039/b817905k