Comparison of microhydration methods: Protonated glycine as a working example

Journal of Physical Chemistry B

Volumn 115, Issue 13, 2011, Pages 3604-3613

  Jacquemin, Denis ^a,d   Michaux, Catherine ^b   Perpète, Eric A ^b   Frison, Gilles ^c  

^a UNIVERSITÉ DE NANTES   (France)

^b UNIVERSITY OF NAMUR   (Belgium)

^c LABORATOIRE HÉTÉROÉLÉMENTS ET COORDINATION   (France)

^d UCPTS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; PROTONATION;

COMPLEXATION ENTHALPIES; COMPUTATIONAL PROTOCOLS; EVOLUTIONARY TREE; HIERARCHICAL APPROACH; INTERACTION ENERGIES; MICRO-HYDRATION; MP2 CALCULATIONS; PROTONATED; RELATIVE ENERGIES; SEARCH TACTICS; SOLVENT MOLECULES; THEORETICAL CHEMISTRY;

COMPLEXATION;

EID: 79953276565     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp200139q     Document Type: Article

References (72)

1. Bachrach, S. M.; Nguyen, T. T.; Demoin, D. W. J. Phys. Chem. A 2009, 113, 6172-6181
2. Prakash, M.; Subramanian, V.; Gadre, S. R. J. Phys. Chem. A 2009, 113, 12260-12275
3. Gao, B.; Wyttenbach, T.; Bowers, M. T. J. Am. Chem. Soc. 2009, 131, 4695-4701
4. Goebbert, D. J.; Garand, E.; Wende, T.; Bergmann, R.; Meijer, G.; Asmis, K. R.; Neumark, D. M. J. Phys. Chem. A 2009, 113, 7584-7592
5. Rai, A. K.; Ramarj, A.; Hillier, I. H.; Vincent, M. A.; Burton, N. A. Theor. Chem. Acc. 2009, 124, 37-47
6. Osuna, S.; Swart, M.; Baerends, E. J.; Bickelhaupt, F. M.; Sola, M. ChemPhysChem 2009, 10, 2955-2965
7. Wincel, H. J. Am. Soc. Mass. Spectrom. 2009, 20, 1900-1905
8. Wyttenbach, T.; Bowers, M. T. Chem. Phys. Lett. 2009, 480, 1-16
9. Garand, E.; Wende, T.; Goebbert, D. J.; Bergmann, R.; Meijer, G.; Neumark, D. M.; Asmis, K. R. J. Am. Chem. Soc. 2010, 132, 849-856
10. Wang, X. B.; Kowalski, K.; Wang, L. S.; Xantheas, S. S. J. Chem. Phys. 2010, 132, 124306
11. Calvo, F.; Douady, J. Phys. Chem. Chem. Phys. 2010, 12, 3404-3414
12. Fricke, H.; Schwing, K.; Gerlach, A.; Unterberg, C.; Gerhards, M. Phys. Chem. Chem. Phys. 2010, 12, 3511-3521
13. Oncak, M.; Lischka, H.; Slavicek, P. Phys. Chem. Chem. Phys. 2010, 12, 4906-4914
14. Pathak, A. K.; Mukherjee, T.; Maity, D. K. ChemPhysChem 2010, 11, 220-228
15. Pathak, A. K.; Mukherjee, T.; Maity, D. K. J. Phys. Chem. A 2010, 114, 721-724
16. Sinha, R. K.; Nicol, E.; Steinmetz, V.; Maitre, P. J. Am. Soc. Mass Spectrom. 2010, 21, 758-772
17. Zhong, L.; Hu, Y. J.; Xing, D.; Zou, H. Prog. Chem. 2010, 22, 1-8
18. Gomez-Zaleta, B.; Gomez-Balderas, R.; Hernandez-Trujillo, J. Phys. Chem. Chem. Phys. 2010, 12, 4783-4790
19. Chakraborty, S.; Patzer, A.; Lagutschenkov, A.; Langer, J.; Dopfer, O. Chem. Phys. Lett. 2010, 485, 49-55
20. Sun, J.; Bousquet, D.; Forbert, H.; Marx, D. JCP 2010, 133, 114508
21. Prell, J. S.; Chang, T. M.; O'fBrien, J. T.; Williams, E. R. J. Am. Chem. Soc. 2010, 132, 7811-7819
22. Wincel, H. Int. J. Mass. Spectrom. 2006, 251, 23-31
23. Wincel, H. Chem. Phys. Lett. 2007, 439, 157-161
24. Beyer, M. K. Mass Spectrom. Rev. 2007, 26, 517-541
25. Wincel, H. J. Am. Soc. Mass. Spectrom. 2008, 19, 1091-1097
26. Kamariotis, A.; Boyarkin, O.; Mercier, S.; Beck, R.; Bush, M.; Williams, E.; Rizzo, T. J. Am. Chem. Soc. 2006, 128, 905-916
27. Bush, M. F.; Prell, J. S.; Saykally, R. J.; Williams, E. R. J. Am. Chem. Soc. 2007, 129, 13544-13553
28. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708-4717
29. Jacquemin, D.; Perpète, E. A.; Ciofini, I.; Adamo, C. Theor. Chem. Acc. 2008, 120, 405-410
30. Chen, H. Y.; Kao, C. L.; Hsu, S. C. J. Am. Chem. Soc. 2009, 131, 15930-15938
31. Kumar, A.; Sevilla, M. D. J. Phys. Chem. B 2009, 113, 11359-11361
32. Cerón-Carrasco, J. P.; Requena, A.; Michaux, C.; Perpète, E. A.; Jacquemin, D. J. Phys. Chem. A 2009, 113, 7892-7898
33. Cerón-Carrasco, J. P.; Requena, A.; Zúñiga, J.; Michaux, C.; Perpète, E. A.; Jacquemin, D. J. Phys. Chem. A 2009, 113, 10549-10556
34. Le Bahers, T.; Adamo, C.; Ciofini, I. Chem. Phys. Lett. 2009, 472, 30-34
35. Le Bahers, T.; Adamo, C.; Ciofini, I. J. Phys. Chem. A 2010, 114, 5932-5939
36. Aikens, C. M.; Gordon, M. S. J. Am. Chem. Soc. 2006, 128, 12835-12850
37. Miller, D. J.; Lisy, J. M. J. Am. Chem. Soc. 2008, 130, 15381-15392
38. Toroz, D.; van Mourik, T. Phys. Chem. Chem. Phys. 2010, 12, 3463-3473
39. Rodziewicz, P.; Doltsinis, N. L. ChemPhysChem 2007, 8, 1959-1968
40. Baer, M.; Marx, D.; Mathias, G. Angew. Chem., Int. Ed. 2010, 49, 7346-7349
41. Michaux, C.; Wouters, J.; Jacquemin, D.; Perpète, E. A. Chem. Phys. Lett. 2007, 445, 57-61
42. Michaux, C.; Wouters, J.; Perpète, E. A.; Jacquemin, D. J. Phys. Chem. B 2008, 112, 2430-2438
43. Michaux, C.; Wouters, J.; Perpète, E. A.; Jacquemin, D. J. Phys. Chem. B 2008, 112, 7702-7705
44. Michaux, C.; Wouters, J.; Perpète, E. A.; Jacquemin, D. J. Phys. Chem. B 2008, 112, 9896-9902
45. Michaux, C.; Wouters, J.; Perpète, E. A.; Jacquemin, D. J. Am. Soc. Mass. Spectr. 2009, 20, 632-638
46. Mardyukov, A.; E., S.-G.; Rodziewicz, P.; Doltsinis, N. L.; Sander, W. J. Phys. Chem. A 2007, 111, 10552-10561
47. Rodziewicz, P.; Doltsinis, N. L. J. Phys. Chem. A 2009, 113, 6266-6274
48. Frisch, M. J. Gaussian 03, revisions D.02 and E.01; Gaussian, Inc.: Wallingford, CT, 2004.
49. Frisch, M. J. Gaussian 09, revision A.02; Gaussian Inc.: Wallingford CT, 2009.
50. Riley, K.; Hobza, P. J. Phys. Chem. A 2007, 111, 8257-8263
51. Cybulski, S. M.; Lytle, M. L. J. Chem. Phys. 2007, 127, 141102
52. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
53. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 105, 11024-11031
54. Ponder, J. W. TINKER: Software Tools for Molecular Design, version 5.0, 2008; http://dasher.wustl.edu/tinker.
55. Ren, P. Y.; Ponder, J. W. J. Comput. Chem. 2002, 23, 1497-1506
56. Ponder, J. W.; Case, D. A. In Advances in Protein Chemistry; Academic Press: London, U.K., 2003; Vol. 66, pp 27 - 85.
57. Kaminsky, J.; Jensen, F. J. Chem. Theory Comput. 2007, 3, 1774-1788
58. Ponder, J. W.; Wu, C.; Ren, P.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.; Haque, I.; Mobley, D. L.; Lambrecht, D. S.; DiStasio, R. A. J.; Head-Gordon, M.; Clark, G. N. I.; Johnson, M. E.; Head-Gordon, T. J. J. Phys. Chem. B 2010, 114, 2549-2564
59. Semrouni, D.; Ohanessian, G.; Clavaguera, C. Phys. Chem. Chem. Phys. 2010, 12, 3450-3462
60. Ren, P. Y.; Ponder, J. W. J. Phys. Chem. B 2003, 107, 5933-5947
61. TURBOMOLE, version 6.0; University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989 - 2007; TURBOMOLE GmbH, 2007 - 2009; http://www.turbomole. com.
62. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169
63. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
64. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
65. Eichkorn, K.; Treutler, O.; Ohrn, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-289
66. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
67. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
68. Becke, A. D. J. Chem. Phys. 1997, 107, 8544
69. The use of CP has of course no sense for unhydrated molecules defined by one fragment only.
70. A comparison between potential energy curves for the monohydrated case (MP2 and CP-MP2 levels) can be found in Supporting Information (SI).
71. Please also note that there are two symmetry-equivalent 2 sites. For example, the degeneracy number of A2 is 2.
72. Note that we have not computed the H, S, and G at larger temperature (this yields relatively small variations but for n = 1, see ref 42) nor scaled the vibrational contribution. This choice has a significant impact but allows to compare DFT and MP2 values on a perfectly equal footing.