Infrared spectra of charge-solvated versus salt-bridge conformations of glycine-, serine-, and cysteine-Ca 2+ complexes

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2126-2134

  Corral, Inés ^a   Lamsabhi, Al Mokhtar ^a   Mó, Otilia ^a   Yáñez, Manuel ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

aminoacids; anharmonicity; density functional theory; doubly charged metal ions; zwitterions

Indexed keywords

AMINO GROUP; ANHARMONIC VIBRATIONAL FREQUENCY; ANHARMONICITIES; ASSIGNMENT OF; CARBONYL GROUPS; DENSITY FUNCTIONAL THEORIES (DFT); GASPHASE; GLOBAL MINIMA; HIGH TEMPERATURE; INFRARED SPECTRUM; METAL DICATIONS; MULTIPHOTON DISSOCIATION; RELATIVE STABILITIES; STABLE COMPLEXES; VIBRATIONAL MODES; ZWITTERIONS;

CALCIUM; METAL IONS; QUANTUM CHEMISTRY; SPECTROSCOPY;

AMINO ACIDS;

EID: 84858444160     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23169     Document Type: Article

References (73)

1. Bouchonnet, S.,;, Hoppilliard, Y., Org Mass Spectrom 1992, 27, 71.
2. Jensen, F., J Am Chem Soc 1992, 114, 9533.
3. Bouchonnet, S.,;, Flament, J. P.,;, Hoppilliard, Y., Rapid Commun Mass Spectrom 1993, 7, 470.
4. Bertrán, J.,;, Rodríguez-Santiago, L.,;, Sodupe, M., J Phys Chem B 1999, 103, 2310.
5. Corral, I.,;, Mó, O.,;, Yáñez, M.,;, Salpin, J. Y.,;, Tortajada, J.,;, Moran, D.,;, Radom, L., Chem Eur J 2006, 12, 6787.
6. Hoyau, S.,;, Pelicier, J. P.,;, Rogalewicz, F.,;, Hoppilliard, Y.,;, Ohanessian, G., Eur J Mass Spectrom 2001, 7, 303.
7. Dunbar, R. C.,;, Hopkinson, A. C.,;, Oomens, J.,;, Siu, C. K.,;, Siu, K. W. M.,;, Steill, J. D.,;, Verkerk, U. H.,;, Zhao, J. F., J Phys Chem B 2009, 113, 10403.
8. Dunbar, R. C.,;, Steill, J. D.,;, Polfer, N. C.,;, Oomens, J., J Phys Chem A 2009, 113, 845.
9. Dunbar, R. C.,;, Steill, J. D.,;, Polfer, N. C.,;, Oomens, J., J Phys Chem B 2009, 113, 10552.
10. Carl, D. R.,;, Cooper, T. E.,;, Oomens, J.,;, Steill, J. D.,;, Armentrout, P. B., Phys Chem Chem Phys 2010, 12, 3384.
11. Bush, M. F.,;, Oomens, J.,;, Saykally, R. J.,;, Williams, E. R., J Am Chem Soc 2008, 130, 6463.
12. Dunbar, R. C.,;, Steill, J. D.,;, Oomens, J., Phys Chem Chem Phys 2010, 12, 13383.
13. Drayss, M. K.,;, Armentrout, P. B.,;, Oomens, J.,;, Schaefer, M., Int J Mass Spectrom 2010, 297, 18.
14. Simon, A.,;, Jones, W.,;, Ortega, J. M.,;, Boissel, P.,;, Lemaire, J.,;, Maitre, P., J Am Chem Soc 2004, 126, 11666.
15. Moore, D. T.,;, Oomens, J.,;, Eyler, J. R.,;, von Helden, G.,;, Meijer, G.,;, Dunbar, R. C., J Am Chem Soc 2005, 127, 7243.
16. Polfer, N. C.,;, Oomens, J.,;, Dunbar, R. C., Phys Chem Chem Phys 2006, 8, 2744.
17. Bush, M. F.,;, Forbes, M. W.,;, Jockusch, R. A.,;, Oomens, J.,;, Polfer, N. C.,;, Saykally, R. J.,;, Williams, E. R., J Phys Chem A 2007, 111, 7753.
18. Wu, G. H.,;, Chapman, D.,;, Stace, A. J., Int J Mass Spectrom 2007, 262, 211.
19. Balaj, O. P.,;, Kapota, C.,;, Lemaire, J.,;, Ohanessian, G., Int J Mass Spectrom 2008, 269, 196.
20. Bush, M. F.,;, Oomens, J.,;, Saykally, R. J.,;, Williams, E. R., J Phys Chem A 2008, 112, 8578.
21. Oomens, J.,;, Myers, L.,;, Dain, R.,;, Leavitt, C.,;, Pham, V.,;, Gresham, G.,;, Groenewold, G.,;, Van Stipdonk, M., Int J Mass Spectrom 2008, 273, 24.
22. Prell, J. S.,;, Demireva, M.,;, Oomens, J.,;, Williams, E. R., J Am Chem Soc 2009, 131, 1232.
23. Wu, R. H.,;, McMahon, T. B., Mass Spectrom Rev 2009, 28, 546.
24. Dunbar, R. C.,;, Steill, J. D.,;, Oomens, J., Int J Mass Spectrom 2010, 297, 107.
25. Lagutschenkov, A.,;, Springer, A.,;, Lorenz, U. J.,;, Maitre, P.,;, Dopfer, O., J Phys Chem A 2010, 114, 2073.
26. Mino, W. K.,;, Szczepanski, J.,;, Pearson, W. L.,;, Powell, D. H.,;, Dunbar, R. C.,;, Eyler, J. R.,;, Polfer, N. C., Int J Mass Spectrom 2010, 297, 131.
27. Semrouni, D.,;, Balaj, O. P.,;, Calvo, F.,;, Correia, C. F.,;, Clavaguera, C.,;, Ohanessian, G., J Am Soc Mass Spectrom 2010, 21, 728.
28. Fales, B. S.,;, Fujamade, N. O.,;, Nei, Y. W.,;, Oomens, J.,;, Rodgers, M. T., J Am Soc Mass Spectrom 2011, 22, 81.
29. Dunbar, R. C.,;, Moore, D. T.,;, Oomens, J., Int J Mass Spectrom 2007, 265, 182.
30. Maslen, P. E.,;, Handy, N. C.,;, Amos, R. D.,;, Jayatilaka, D., J Chem Phys 1992, 97, 4233.
31. Cantarella, E.,;, Culot, F.,;, Lievin, J., Phys Scr 1992, 46, 489.
32. Martin, J. M. L.,;, Francois, J. P.,;, Gijbels, R., J Phys Chem 1994, 98, 11394.
33. Kauppi, E., J Chem Phys 1996, 105, 7986.
34. Yagi, K.,;, Taketsugu, T.,;, Hirao, K.,;, Gordon, M. S., J Chem Phys 2000, 113, 1005.
35. Neugebauer, J.,;, Hess, B. A., J Chem Phys 2003, 118, 7215.
36. Ruden, T. A.,;, Taylor, P. R.,;, Helgaker, T., J Chem Phys 2003, 119, 1951.
37. Barone, V., J Chem Phys 2004, 120, 3059.
38. Ruden, T. A.,;, Helgaker, T.,;, Jorgensen, P.,;, Olsen, J., J Chem Phys 2004, 121, 5874.
39. Czako, G.,;, Furtenbacher, T.,;, Csaszar, A. G.,;, Szalay, V., Mol Phys 2004, 102, 2411.
40. Taketsugu, T.,;, Yagi, K.,;, Gordon, M. S., Int J Quantum Chem 2005, 104, 758.
41. Gohaud, N.,;, Begue, D.,;, Darrigan, C.,;, Pouchan, C., J Comput Chem 2005, 26, 743.
42. Tokura, S.,;, Yagi, K.,;, Tsuneda, T.,;, Hirao, K., Chem Phys Lett 2007, 436, 30.
43. Yagi, K.,;, Hirata, S.,;, Hirao, K., J Chem Phys 2007, 127, 7.
44. Yagi, K.,;, Hirata, S.,;, Hirao, K., Theor Chem Acc 2007, 118, 681.
45. Lin, C. Y.,;, Gilbert, A. T. B.,;, Gill, P. M. W., Theor Chem Acc 2008, 120, 23.
46. Biczysko, M.,;, Panek, P.,;, Scalmani, G.,;, Bloino, J.,;, Barone, V., J Chem Theory Comput 2010, 6, 2115.
47. Zaki, K.,;, Pouchan, C., Chem Phys Lett 1995, 236, 184.
48. Pouchan, C.,;, Aouni, M.,;, Begue, D., Chem Phys Lett 2001, 334, 352.
49. Pouchan, C.,;, Gelize-Duvignau, M., J Mol Struct Theochem 2002, 594, 173.
50. Carbonniere, P.,;, Begue, D.,;, Pouchan, C., J Phys Chem A 2002, 106, 9290.
51. Carbonniere, P.,;, Lucca, T.,;, Pouchan, C.,;, Rega, N.,;, Barone, V., J Comput Chem 2005, 26, 384.
52. Gohaud, N.,;, Begue, D.,;, Pouchan, C., Int J Quantum Chem 2005, 104, 773.
53. Begue, D.,;, Carbonniere, P.,;, Barone, V.,;, Pouchan, C., Chem Phys Lett 2005, 416, 206.
54. Begue, D.,;, Carbonniere, P.,;, Pouchan, C., J Phys Chem A 2005, 109, 4611.
55. Begue, D.,;, Elissalde, S.,;, Pere, E.,;, Iratcabal, P.,;, Pouchan, C., J Phys Chem A 2006, 110, 7793.
56. Begue, D.,;, Benidar, A.,;, Pouchan, C., Chem Phys Lett 2006, 430, 215.
57. Begue, D.,;, Pouchan, C., J Comput Chem 2007, 28, 1456.
58. Benidar, A.,;, Guillemin, J. C.,;, Begue, D.,;, Pouchan, C., J Phys Chem A 2007, 111, 10961.
59. Carbonniere, P.,;, Pouchan, C., Chem Phys Lett 2008, 462, 169.
60. Khater, B.,;, Guillemin, J. C.,;, Benidar, A.,;, Begue, D.,;, Pouchan, C., J Chem Phys 2008, 129, 11.
61. Carbonniere, P.,;, Pouchan, C., Int J Quantum Chem 2010, 110, 578.
62. Carbonniere, P.,;, Dargelos, A.,;, Pouchan, C., Theor Chem Acc 2010, 125, 543.
63. Marchal, R.,;, Begue, D.,;, Chrostowska, A.,;, Pouchan, C., Chem Phys Lett 2010, 493, 24.
64. Corral, I.,;, Mó, O.,;, Yáñez, M.,;, Scott, A.,;, Radom, L., J Phys Chem A 2003, 107, 10456.
65. Becke, A. D., J Chem Phys 1993, 98, 1372.
66. Lee, C.,;, Yang, W.,;, Parr, R. G., Phys Rev B 1988, 37, 785.
67. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. J. A.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, O.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J.,; Gaussian09, Revision A.02 ed.; Gaussian, Inc.: Wallingford, CT, 2009.
68. Iron, M. A.,;, Oren, M.,;, Martin, J. M. L., Mol Phys 2003, 101, 1345.
69. Schulz, A.,;, Smith, B. J.,;, Radom, L., J Phys Chem A 1999, 103, 7522.
70. Sullivan, M. B.,;, Iron, M. A.,;, Redfern, P. C.,;, Martin, J. M. L.,;, Curtiss, L. A.,;, Radom, L., J Phys Chem A 2003, 107, 5617.
71. Bader, R. F. W., Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, 1990.
72. Lamsabhi, A. M.,;, Mó, O.,;, Yáñez, M., Can J Chem 2010, 88, 759.
73. 2+ reactivity in the gas phase. Bonding, catalytic effects and coulomb explosions;, Paneth, P., Dybala-Defratyka, A., Eds.; Springer: London, 2010; Vol. 12: Kinetics and Dynamics: From Nano- to Bio-Scale.