On the origins of core-electron chemical shifts of small biomolecules in aqueous solution: Insights from photoemission and ab initio calculations of glycineaq

Journal of the American Chemical Society

Volumn 133, Issue 9, 2011, Pages 3120-3130

  Ottosson, Niklas ^a   Børve, Knut J ^b   Spångberg, Daniel ^a   Bergersen, Henrik ^a   Sæthre, Leif J ^b   Faubel, Manfred ^c   Pokapanich, Wandared ^a   Öhrwall, Gunnar ^d   Björneholm, Olle ^a   Winter, Bernd ^e  

^a UPPSALA UNIVERSITY   (Sweden)

^b UNIVERSITY OF BERGEN   (Norway)

^c MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

^d LUND UNIVERSITY   (Sweden)

^e HAHN MEITNER INSTITUT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ACIDIC AQUEOUS SOLUTION; AQUEOUS PHASE; AQUEOUS SOLUTES; AQUEOUS SOLUTIONS; ASSOCIATED ELECTRONICS; ATOMIC ENVIRONMENT; BIO-MOLECULAR; CORE LEVELS; CORE-LEVEL LINES; CORE-LEVEL PEAKS; FIRST-PRINCIPLES; LOCAL ELECTRONIC STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; PH VALUE; PHOTOELECTRON BINDING ENERGY; PHOTOELECTRON SPECTRUM; PROTONATION STATE; SOLVATION SHELL; SPECTRUM CALCULATION;

AMINO ACIDS; CALCULATIONS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; EMISSION SPECTROSCOPY; FUNCTIONAL GROUPS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR ENERGY; PHOTOELECTRICITY; PHOTONS; POTENTIAL ENERGY; PROTONATION; SOLUTIONS; X RAY PHOTOELECTRON SPECTROSCOPY;

BINDING ENERGY;

GLYCINE;

AB INITIO CALCULATION; AMINO ACID ANALYSIS; AQUEOUS SOLUTION; ARTICLE; HYDROGEN BOND; MOLECULAR DYNAMICS; PH; PROTON TRANSPORT; SIMULATION; SOLVATION; X RAY PHOTOELECTRON SPECTROSCOPY;

ELECTRONS; GLYCINE; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; PHOTOELECTRON SPECTROSCOPY; WATER;

EID: 79952271680     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja110321q     Document Type: Article

References (47)

1. 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
2. Gråsjö, J.; Andersson, E.; Forsberg, J.; Duda, L.; Henke, E.; Pokapanich, W.; Björneholm, O.; Andersson, J.; Pietzsch, A.; Hennies, F.; Rubensson, J.-E. J. Phys. Chem. B 2009, 113, 16002
3. Weber, R.; Winter, B.; Schmidt, P. M.; Widdra, W.; Hertel, I. V.; Dittmar, M.; Faubel, M. J. Phys. Chem. B 2004, 108, 4729
4. Winter, B.; Faubel, M. Chem. Rev. 2006, 106, 1176
5. Nolting, D.; Aziz, E. F.; Ottosson, N.; Faubel, M.; Hertel, I. V.; Winter, B. J. Am. Chem. Soc. 2007, 129, 14068
6. Slaughter, A. R.; Banna, M. S. J. Phys. Chem. 1988, 92, 2165
7. Löfgren, P.; Krozer, A.; Lausmaa, J.; Kasemo, B. Surf. Sci. 1997, 370, 277
8. Hasselström, J.; Karis, O.; Weinelt, M.; Wassdahl, N.; Nilsson, A.; Nyberg, M.; Pettersson, L. G. M.; Samant, M. G.; Stöhr, J. Surf. Sci. 1998, 407, 221
9. Nyberg, M.; Hasselström, J.; Karis, O.; Wassdahl, N.; Weinelt, M.; Nilsson, A.; Pettersson, L. G. M. J. Chem. Phys. 2000, 112, 5420
10. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. J. Phys. Chem. A 2007, 111, 10998
11. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. Chem. Phys. Lett. 2007, 442, 429
12. Bergersen, H.; Marinho, R. R. T.; Pokapanich, W.; Lindblad, A.; Björneholm, O.; Saethre, L. J.; Öhrwall, G. J. Phys.: Condens. Matter 2007, 19
13. Winter, B. Nucl. Instrum. Methods Phys. Res., Sect. A 2009, 601, 139
14. Hüfner, S. Photoelectron Spectroscopy; Springer-Verlag: Berlin Heidelberg, 1995.
15. Coville, M.; Thomas, T. D. Phys. Rev. A 1991, 43, 6053
16. Winter, B.; Weber, R.; Widdra, W.; Dittmar, M.; Faubel, M.; Hertel, I. V. J. Phys. Chem. A 2004, 184, 2625
17. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327
18. Derbel, N.; Hernandez, B.; Pflüger, F.; Liquier, J.; Geinguenaud, F.; Jaidane, N.; Lakhdar, Z. B.; Ghomi, M. J. Phys. Chem. B 2007, 111, 1470
19. Frisch, M. J.; Gaussian03, Gaussian, Inc.: Wallingford, CT, 2004.
20. Dunning, T. H. J. Chem. Phys. 1971, 55, 716
21. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
22. Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1984, 80, 3265
23. Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory; Plenum Press: 1977.
24. Nose, S. Mol. Phys. 1984, 52, 255
25. Hoover, W. G. Phys. Rev. A 1985, 31, 1695
26. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637
27. Andersen, H. C. J. Comput. Phys. 1983, 52, 24
28. Barth, E.; Kuczera, K.; Leimkuhler, B. J.; Skeel, R. D. J. Comput. Chem. 1995, 16, 1192
29. Rick, S. W.; Stuart, S. J. Reviews in Computational Chemistry, Vol. 18; Wiley-VCH, John Wiley and Sons, Inc.: New York: 2002; p 89.
30. Mitchell, P. J.; Fincham, D. J. Phys.: Condens. Matter 1993, 5, 1031
31. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
32. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
33. TURBOMOLE V6.0, 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com
34. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 10/12/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
35. Perram, J. W.; Petersen, H. G.; Leeuw, S. W. Mol. Phys. 1988, 65, 875
36. Frisch, M. J.; Gaussian09; Gaussian, Inc.: Wallingford, CT, 2009.
37. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1980, 72, 650
38. Karlsen, T.; Børve, K. J. J. Chem. Phys. 2000, 112, 7986
39. Jagoda-Cwiklik, B.; Slavicek, P.; Nolting, D.; Winter, B.; Jungwirth, P. J. Phys. Chem. B 2008, 112, 7355
40. COO BEs; even in the gas phase the experimental value of 2.9 eV is underestimated by 0.4 eV.
41. Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673
42. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
43. Holme, A.; Børve, K. J.; Sæthre, L. J.; Thomas, T. D. To be published.
44. Martens, H.; Naes, T. Multivariate Calibration; Wiley: 1989.
45. Höskuldsson, A. J. Chemometrics 1988, 2, 211
46. Sirius ver. 8.1., Pattern Recognition Systems A.S., Bergen, Norway.
47. Born, M. Z. Phys. 1920, 1, 45