First-principles study on core-level spectroscopy of arginine in gas and solid phases

Journal of Physical Chemistry B

Volumn 116, Issue 42, 2012, Pages 12641-12650

  Li, Hongbao ^a,b   Hua, Weijie ^b   Lin, Zijing ^a   Luo, Yi ^a,b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ARGININE; BINDING ENERGY; CALCULATIONS; ELECTRONIC STRUCTURE; GASES; X RAY PHOTOELECTRON SPECTROSCOPY;

CHARGE STATE; CORE LEVEL SPECTROSCOPY; DEPROTONATION/PROTONATION; FIRST-PRINCIPLES SIMULATIONS; FIRST-PRINCIPLES STUDY; GASPHASE; INTERMOLECULAR FORCES; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR INTERACTIONS; NEAR-EDGE X-RAY ABSORPTION; PROTON ACCEPTORS; PROTONATED; RED SHIFT; SOLID PHASIS; SOLID-PHASE; STRUCTURE PROPERTY RELATIONSHIPS; X RAY PHOTOELECTRON SPECTRA; ZWITTERIONIC SPECIES;

HYDROGEN BONDS;

EID: 84867819204     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp302309u     Document Type: Article

References (70)

1. Stohr, J. NEXAFS Spectroscopy; Spring Verlag: Berlin, Heidelberg, NY, 1992.
2. Slaughter, A. R.; Banna, M. S. J. Phys. Chem. 1988, 92, 2165
3. Chong, D. P. Can. J. Chem. 1996, 74, 1005
4. Plashkevych, O.; Carravetta, V.; Vahtras, O.; Ogren, H. Chem. Phys. 1998, 232, 49
5. Gordon, M. L.; Cooper, G.; Morin, C.; Araki, T.; Turci, C. C.; Kaznatcheev, K.; Hitchcock, A. P. J. Phys. Chem. A 2003, 107, 6144
6. Jiemchooroj, A.; Ekstrom, U.; Norman, P. J. Chem. Phys. 2007, 127, 165104
7. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. J. Phys. Chem. A 2007, 111, 10998
8. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. J. Electron Spectrosc. Relat. Phenom. 2007, 155, 47
9. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. Chem. Phys. Lett. 2007, 442, 429
10. Feyer, V.; Plekan, O.; Richter, R.; Coreno, M.; Prince, K. C.; Carravetta, V. J. Phys. Chem. A 2008, 112, 7806
11. Feyer, V.; Plekan, O.; Richter, R.; Coreno, M.; Prince, K. C.; Carravetta, V. J. Phys. Chem. A 2009, 113, 10726
12. Zhang, W.; Carravetta, V.; Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; Prince, K. C. J. Chem. Phys. 2009, 131, 035103
13. Messer, B. M.; Cappa, C. D.; Smith, J. D.; Drisdell, W. S.; Schwartz, C. P.; Cohen, R. C.; Saykally, R. J. J. Phys. Chem. B 2005, 109, 21640
14. Messer, B. M.; Cappa, C. D.; Smith, J. D.; Wilson, K. R.; Gilles, M. K.; Cohen, R. C.; Saykally, R. J. J. Phys. Chem. B 2005, 109, 5375
15. Aziz, E. E.; Ottosson, N.; Eisebitt, S.; Eberhardt, W.; Jagoda-Cwiklik, B.; Vacha, R.; Jungwirth, P.; Winter, B. J. Phys. Chem. B 2008, 112, 12567
16. Grasjo, J.; Andersson, E.; Forsberg, J.; Duda, L.; Henke, E.; Pokapanich, W.; Bjorneholm, O.; Andersson, J.; Pietzsch, A.; Hennies, F.; Rubensson, J. E. J. Phys. Chem. B 2009, 113, 16002
17. Ottosson, N.; Brve, K. J.; Spangberg, D.; Bergersen, H.; Sthre, L. J.; Faubel, M.; Pokapanich, W.; Ohrwall, G.; Bjorneholm, O.; Winter, B. J. Am. Chem. Soc. 2011, 133, 3120
18. Carravetta, V.; Plashkevych, O.; gren, H. J. Chem. Phys. 1998, 109, 1456
19. Mochizuki, Y.; gren, H.; Pettersson, L. G. M.; Carravetta, V. Chem. Phys. Lett. 1999, 309, 241
20. Zubavichus, Y.; Zharnikov, M.; Schaporenko, A.; Grunze, M. J. Electron Spectrosc. Relat. Phenom. 2004, 134, 25
21. Otero, E.; Urquhart, S. G. J. Phys. Chem. A 2006, 110, 12121
22. Boese, J.; Osanna, A.; Jacobsen, C.; Kirz, J. J. Electron Spectrosc. Relat. Phenom. 1997, 85, 9
23. Kaznacheyev, K.; Osanna, A.; Jacobsen, C.; Plashkevych, O.; Vahtras, O.; gren, H.; Carravetta, V.; Hitchcock, A. P. J. Phys. Chem. A 2002, 106, 3153
24. Zubavichus, Y.; Schaporenko, A.; Grunze, M.; Zharnikov, M. J. Phys. Chem. A 2005, 109, 6998
25. Chapo, C. J.; Paul, J. B.; Provencal, R. A.; Roth, K.; Saykally, R. J. J. Am. Chem. Soc. 1998, 120, 12956
26. Rak, J.; Skurski, P.; Simons, J.; Gutowski, M. J. Am. Chem. Soc. 2001, 123, 11695
27. Ling, S.; Yu, W.; Huang, Z.; Lin, Z.; Haranczyk, M.; Gutowski, M. J. Phys. Chem. A 2006, 110, 12282
28. Goldberg, D. E. In Genetic Algorithm in Search, Optimization and Machine Learning; Addison-Wesley Publishing Company, Inc.: Reading, MA, 1989.
29. Schlund, S.; Muller, R.; Grabmann, C.; Engels, B. J. Comput. Chem. 2008, 29, 407
30. Joseph, J.; Jemmis, E, D. J. Am. Chem. Soc. 2007, 129, 4620
31. Yu, W.; Lin, Z.; Huang, Z. Chem. Phys. Chem. 2006, 7, 828
32. Nordling, C.; Hagstrom, S.; Siegbahn, K. Z. Physik. 1964, 178, 433
33. Myneni, S.; Luo, Y.; Naslund, L. .; Cavallleri, M.; Ojamae, L.; Ogasawara, H.; Pelmenschikov, A.; Wernet, Ph.; Vaterlein, P.; Heske, C.; Hunssain, Z.; Pertersson, L. G. M.; Nisson, A. J. Phys.: Condens. Matter 2002, 14, L213
34. Wernet, Ph.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Naslund, L. .; Hirsch, T. K.; Ojamae, L.; Glatzel, P.; Pertersson, L. G. M.; Nisson, A. Science 2004, 14, 995
35. Giuseppe, B.; Nadia, R.; Vincenzo, B. Phys. Rev. Lett. 2008, 100, 107401
36. Leetmaa, M.; Ljungberg, M. P.; Lyubartsev, A.; Nilsson, A.; Pettersson, L. G. M. J. Electron Spectrosc. Relat. Phenom. 2010, 177, 135
37. Hua, W.; Ai, Y.-J.; Gao, B.; Li, H.; gren, H.; Luo, Y. Phys. Chem. Chem. Phys. 2012, 14, 9666
38. Hetenyi, B.; Angelis, F. D.; Giannozzi, P.; Car, R. J. Chem. Phys. 2004, 120, 8632
39. Cavalleri, M.; Odelius, M.; Nordlund, D.; Nilsson, A.; Pettersson, L. G. M. Phys. Chem. Chem. Phys. 2005, 7, 2854
40. Prendergast, D.; Galli, G. Phys. Rev. Lett. 2006, 96, 215502
41. Chen, W.; Wu, X.; Car, R. Phys. Rev. Lett. 2010, 105, 017802
42. Kingsford-Adaboh, R.; Grosche, M.; Dittrich, B.; Luger, P. Acta Crystallogr. 2000, C56, 1274
43. Hua, W.; Gao, B.; Li, S.; gren, H.; Luo, Y. J. Phys. Chem. B 2010, 114, 13214
44. Jolly, W. L.; Hendrickson, D. N. J. Am. Chem. Soc. 1970, 92, 1863
45. Davis, D. W.; Shirley, D. A. Chem. Phys. Lett. 1972, 15, 185
46. Best, P. E. J. Chem. Phys. 1972, 49, 2797
47. Plashkevych, O.; Privalov, T.; gren, H.; Carravetta, V.; Ruud, K. Chem. Phys. 2000, 260, 11
48. Brena, B.; Luo, Y.; Nyberg, M.; Carniato, S.; Nilson, K.; Alfredsson, Y.; hlund, J.; Martensson, N.; Siegbahn, H.; Puglia, C. Phys. Rev. B 2004, 70, 195214
49. Hua, W.; Yamane, H.; Gao, B.; Jiang, J.; Li, S.; Kato, H.; Kawai, T.; Luo, Y.; Kosugi, N.; gren, H. J. Phys. Chem. B 2010, 114, 7016
50. Nyberg, M.; Luo, Y.; Triguero, L.; Pettersson, L. G. M.; gren, H. Phys. Rev. B 1999, 60, 7956
51. Gao, B.; Wu, Z. Y.; gren, H.; Luo, Y. J. Chem. Phys. 2009, 131, 034704
52. Hua, W.; Gao, B.; Li, S.; gren, H.; Luo, Y. Phys. Rev. B 2010, 82, 155433
53. 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., GAUSSIAN 09, revision A.02; Gaussian Inc.: Wallingford CT, 2009.
54. Gao, B.; Jiang, J.; Liu, K.; Luo, Y. BIONANO-LEGO, version 2.0; Royal Institute of Technology: Sweden, 2008.
55. Lee, C.; Yang, W.; Parr., R. G. Phys. Rev. B 1988, 37, 785
56. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
57. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR-Basic Principles and Progress; Springer-Verlag: Heidelberg, 1990; Vol. 23, p 165.
58. Uejio, J. S.; Schwartz, C. P.; Saykally, R. J.; Prendergast, D. Chem. Phys. Lett. 2008, 467, 195
59. Schwartz, C. P.; Uejio, J. S.; Duffin, A. M.; England, A. H.; Prendergast, D.; Saykally, R. J. J. Chem. Phys. 2009, 131, 114509
60. Uejio, J. S.; Schwartz, C. P.; Duffin, A. M.; England, A.; Prendergast, D.; Saykally, R. J. J. Phys. Chem. B 2010, 114, 4702
61. Schwartz, C. P.; Saykally, R. J.; Prendergast, D. J. Chem. Phys. 2010, 133, 044507
62. Hermann, K.; Pettersson, L. G. M.; Casida, M. E.; Daul, C.; Goursot, A.; Koester, A.; Proynov, E.; St-Amant, A.; Salahub, D. R. StoBe-deMon, version 3.0; StoBe-deMon Software: Stockholm-Berlin, 2007.
63. Becke, A. D. Phys. Rev. A 1988, 38, 3098
64. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
65. Triguero, L.; Plashkevych, O.; Pettersson, L. G. M.; gren, H. J. Electron Spectrosc. Relat. Phenom. 1999, 104, 195
66. Bagus, P. Phys. Rev. 1965, 139, A619
67. Triguero, L.; Petersson, L.G. M.; gren, H. Phys. Rev. B 1998, 58, 8097
68. Takahashi, O; Pettersson, L. G. M. J. Chem. Phys. 2004, 121, 10339
69. Hua, W. Structure and spectroscopy of bio- and nano-materials from first-principles simulations, Ph.D. dissertation, Royal Institute of Technology, Stockholm, 2010; pp 38.
70. Hagstrom, S.; Nording, C.; Siegbahn, K. Phys. Lett. 1964, 9, 235