H-bond network in amino acid cocrystals with H 2O or H 2O 2. the DFT study of serine - H 2O and Serine - H 2O 2

Journal of Physical Chemistry A

Volumn 115, Issue 46, 2011, Pages 13657-13663

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

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

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

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACID INTERACTIONS; ANHARMONIC; BASIS SETS; BENDING VIBRATIONS; CO-CRYSTALS; DFT COMPUTATIONS; DFT STUDY; FREQUENCY REGIONS; GAUSSIAN-TYPE ORBITALS; H-BOND NETWORK; H-BONDS; HARMONIC APPROXIMATION; IR SPECTRUM; PERIODIC BOUNDARY CONDITIONS; PLANE-WAVE BASIS SET; PROTON DONORS;

CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL THEORY; NONCRYSTALLINE SOLIDS;

AMINO ACIDS;

AMINO ACID; HYDROGEN PEROXIDE; SERINE; WATER;

ARTICLE; CHEMISTRY; CRYSTALLIZATION; HYDROGEN BOND; QUANTUM THEORY;

AMINO ACIDS; CRYSTALLIZATION; HYDROGEN BONDING; HYDROGEN PEROXIDE; QUANTUM THEORY; SERINE; WATER;

EID: 81555200672     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207899z     Document Type: Article

References (66)

1. Michalarias, I.; Beta, I. A.; Li, J. C.; Ruffle, S.; Ford, R. J. Mol. Liq. 2002, 101, 19
2. Ruffle, S.; Michalarias, I.; Li, J.-C.; Ford, R. C. J. Am. Chem. Soc. 2002, 124, 565
3. Maté, B.; Rodriguez-Lazcano, Y.; Gálvez, Ó.; Tanarro, I.; Escribano, R. Phys. Chem. Chem. Phys. 2011, 13, 12268 and references therein
4. Schener, S. Phys. Chem. Chem. Phys. 2011, 13, 13860
5. Vener, M. V.; Egorova, A. N.; Fomin, D. P.; Tsirelson, V. G. J. Phys. Org. Chem. 2009, 22, 177
6. Kong, S.; Shenderovich, I. G.; Vener, M. V. J. Phys. Chem. A 2010, 114, 2393
7. Blom, M. N.; Compagnon, I.; Polfer, N. C.; von Helden, G.; Meijer, G.; Suhai, S.; Paizs, B.; Oomens, J. J. Phys. Chem. A 2007, 111, 7309
8. Im, S.; Jang, S. W.; Lee, S.; Lee, Y.; Kim, B. J. Phys. Chem. A 2008, 112, 9767
9. Sun, J.; Bousquet, D.; Forbert, H.; Marx, D. J. Chem. Phys. 2010, 133, 114508
10. Rozenberg, M.; Shoham, G.; Reva, I.; Fausto, R. Phys. Chem. Chem. Phys. 2005, 7, 2376
11. Jarmelo, S.; Reva, I.; Carey, P. R.; Fausto, R. Vib. Spectrosc. 2007, 43, 395
12. Kolesov, B. A.; Boldyreva, E. V. J. Phys. Chem. B 2007, 111, 14387
13. Kolesov, B. A.; Boldyreva, E. V. J. Raman Spectrosc. 2010, 41, 670
14. Trivella, A.; Gaillard, T.; Stote, R. H.; Hellwig, P. J. Chem. Phys. 2010, 132, 115105
15. Siegrist, K.; Bucher, C. R.; Mandelbaum, I.; Walker, A. R. H.; Balu, R.; Gregurick, S. K.; Plusquellic, D. F. J. Am. Chem. Soc. 2006, 128, 5764
16. King, M. D.; Hakey, P. M.; Korter, T. M. J. Phys. Chem. A 2010, 114, 2945
17. Williams, M. R. C.; True, A. B.; Izmaylov, A. F.; French, T. A.; Schroeck, K.; Schmuttenmaer, C. A. Phys. Chem. Chem. Phys. 2011, 13, 11719
18. Franz, M.; Fischer, B. M.; Walther, M., doi:10.1016/j.molstruc.2011.05. 061.
19. Bordallo, H. N.; Boldyreva, E. V.; Buchsteiner, A.; Koza, M. M.; Landsgesell, S. J. Phys. Chem. B 2008, 112, 8748
20. Facanha, P. F.; Jiao, X. S.; Freire, P. T. C.; Lima, J. A.; dos Santos, A. O.; Henry, P. F.; Yokaichiya, F.; Kremner, E.; Bordallo, H. N. Phys. Chem. Chem. Phys. 2011, 13, 6576
21. Chowdhry, B. Z.; Dines, T. J.; Jabeen, S.; Withnall, R. J. Phys. Chem. A 2008, 112, 10333
22. King, M. D.; Buchanan, W. D.; Korter, T. M. J. Phys. Chem. A 2010, 114, 9570
23. Zakharov, B. A.; Kolesov, B. A.; Boldyreva, E. V. Phys. Chem. Chem. Phys. 2011, 13, 13106
24. Bienert, G. P.; Schjoerring, J. K.; Jahn, T. P. Biochim. Biophys. Acta 2006, 1758, 994
25. Miller, E. W.; Tulyathan, O.; Isacoff, E. Y.; Chang, C. J. Nat. Chem. Biol. 2007, 3, 263
26. Encrenaz, T.; Greathouse, T. K.; Richter, M. J.; Bezard, B.; Fouchet, T.; Lefevre, F.; Montmessin, F.; Forget, F.; Lebonnois, S.; Atreya, S. K. Icarus 2008, 195, 547
27. Prikhodchenko, P. V.; Medvedev, A. G.; Tripol'skaya, T. A.; Churakov, A. V.; Wolanov, Y.; Howard, J. A. K.; Lev, O. CrystEngComm 2011, 13, 2399
28. Allen, F. H. Acta Crystallogr., Sect. B 2002, 58, 380
29. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, Ph.; Llunell, M. Crystal06 User's Manual; Universita di Torino: Torino, 2006.
30. Hutter, J.; Parrinello, M.; Alavi, A.; Marx, D.; Tuckerman, M.; Andreoni, W.; Curioni, A.; Fois, E.; Röthlisberger, U.; Giannozzi, P.; Deutsch, T.; Sebastiani, D.; Laio, A.; VandeVondele, J.; Seitsonen, A.; Billeter, S. CPMD, 3.11.1; IBM Research Laboratory and MPI für Festkörperforschung: Stuttgart, 1995 - 2007.
31. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888
32. Zicovich-Wilson, C. M.; Dovesi, R.; Saunders, V. R. J. Chem. Phys. 2001, 115, 9708
33. Saunders, V. R.; Dovesi, R.; Roetti, C.; Causa, M.; Harrison, N. M.; Orlando, R.; Zikovich-Wilson, C. M. CRYSTAL 98 User's Manual; Universita di Torino: Torino, 1998.
34. Gatti, C. TOPOND98 User's Manual; CNR-CSRSRC: Milano, Italy, 1999.
35. Churakov, A. V.; Prikhodchenko, P. V.; Lev, O.; Medvedev, A. G.; Tripol'skaya, T. A.; Vener, M. V. J. Chem. Phys. 2010, 133, 164506
36. Vener, M. V.; Egorova, A. N.; Tsirelson, V. G. Chem. Phys. Lett. 2010, 500, 272
37. Espinosa, E.; Molins, E.; Lecomte, C. Chem. Phys. Lett. 1998, 285, 170
38. Sobczyk, L.; Grabowski, S. J.; Krygowski, T. M. Chem. Rev. 2005, 105, 3513 and references therein
39. Feng, S.; Li, T. J. Chem. Theory Comput. 2006, 2, 149
40. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. CrystEngComm 2008, 10, 405
41. King, M. D.; Buchanan, W. D.; Korter, T. M. Phys. Chem. Chem. Phys. 2011, 13, 4250
42. Fedorov, I. A.; Zhuravleva, Y. N.; Berveno, V. P. Phys. Chem. Chem. Phys. 2011, 13, 5679
43. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48
44. Akin-Ojo, A.; Wang, F. Chem. Phys. Lett. 2011, 513, 59
45. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993
46. Tosoni, S.; Tuma, C.; Sauer, J.; Civalleri, B.; Ugliengo, P. J. Chem. Phys. 2007, 127, 154102
47. Resta, R. Phys. Rev. Lett. 1998, 80, 1800
48. Bosma, W. B.; Fried, L. E.; Mukamel, S. J. Chem. Phys. 1993, 98, 4413
49. Gaigeot, M.-P.; Sprik, M. J. Phys. Chem. B 2003, 107, 10344
50. Ramirez, R.; Lopez-Ciudad, T.; Kumar, P.; Marx, D. J. Chem. Phys. 2004, 121, 3973
51. Vener, M. V.; Sauer, J. Phys. Chem. Chem. Phys. 2005, 7, 258
52. Churakov, A. V.; Prikhodchenko, P. V.; Howard, J. A. K.; Lev, O. Chem. Commun. 2009, 4224
53. Zicovich-Wilson, C. M.; San-Roman, M. L.; Camblor, M. A.; Pascale, F.; Durand-Niconoff, J. S. J. Am. Chem. Soc. 2007, 129, 11512
54. Vener, M. V.; Manaev, A. V.; Tsirelson, V. G. J. Phys. Chem. A 2008, 112, 13628
55. Arnau, J. L.; Giguere, P. A.; Abe, M.; Taylor, R. C. Spectrochim. Acta 1974, 30A, 777
56. Pettersson, M.; Tuominen, S.; Räsänen, M. J. Phys. Chem. 1997, 101, 1166
57. Jieli, M.; Aida, M. J. Phys. Chem. A 2009, 113, 1586
58. Hayes, R. L.; Paddison, S. J.; Tuckerman, M. E. J. Phys. Chem. B 2009, 113, 16574
59. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: New York, 1990.
60. Vener, M. V.; Egorova, A. N.; Fomin, D. P.; Tsirelson, V. G. Chem. Phys. Lett. 2007, 440, 279
61. Vener, M. V.; Egorova, A. N.; Fomin, D. P.; Tsirelson, V. G. J. Mol. Struct. 2010, 972, 11
62. Gatti, C. Z. Kristallogr. 2005, 220, 399
63. Vener, M. V.; Manaev, A. V.; Egorova, A. N.; Tsirelson, V. G. J. Phys. Chem. A 2007, 111, 1155
64. Majerz, I.; Sawka-Dobrowolska, W.; Sobczyk, L. J. Mol. Struct. 1993, 297, 177
65. Majewska, P.; Pajak, M.; Rospenk, M.; Filarowski, A. J. Phys. Org. Chem. 2009, 22, 130
66. Jezierska-Mazzarello, A.; Panek, J. J.; Vuilleumier, R.; Koll, A.; Ciccotti, G. J. Chem. Phys. 2011, 134, 034308