Investigation of halogenated pyrimidines by x-ray photoemission spectroscopy and theoretical DFT methods

Journal of Physical Chemistry A

Volumn 113, Issue 48, 2009, Pages 13593-13600

  Bolognesi, P ^a   Mattioli, G ^a   O'Keeffe, P ^a   Feyer, V ^b   Plekan, O ^b   Ovcharenko, Y ^a,c   Prince, K C ^b,d   Coreno, M ^a,d   Bonapasta, A Amore ^a   Avaldi, L ^a,d  

^a CNR   (Italy)

^b SINCROTRONE TRIESTE   (Italy)

^c INSTITUTE OF ELECTRON PHYSICS   (Ukraine)

^d INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC SYSTEM; DENSITY FUNCTIONAL THEORY METHODS; DFT METHOD; FUNCTIONALIZATIONS; HALOGEN ATOMS; INNER-SHELL IONIZATION; MOLECULAR SITES; PYRIMIDINE RING; RESONANCE EFFECT; RESONANCE MODEL; THEORETICAL INVESTIGATIONS; X RAY PHOTOEMISSION SPECTROSCOPY;

AROMATIC COMPOUNDS; ATOMS; EMISSION SPECTROSCOPY; HALOGEN ELEMENTS; HALOGENATION; IONIZATION; LUMINESCENCE OF ORGANIC SOLIDS; PARTICLE DETECTORS; PHOTOEMISSION; PROBABILITY DENSITY FUNCTION; RESONANCE;

DENSITY FUNCTIONAL THEORY;

EID: 72949097739     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp908512v     Document Type: Article

References (43)

1. Svensson, S. J. Phys. B 2005, 38, S821.
2. Mills, B. E.; Martin, R. L.; Shirley, D. A. J. Am. Chem. Soc. 1976, 98, 2380.
3. Lindberg, B.; Svensson, S.; Malmquist, P. A.; Basilier, E.; Gelius, U.; Siegbahn, K. Chem. Phys. Lett. 1976, 40, 175.
4. Siegbahn, K. ESCA Applied to Free Molecules; North-Holland Publishing: Amsterdam: London, 1969.
5. Cavalleri, O.; Gonella, G.; Terreni, S.; Vignolo, M.; Floreano, L.; Morgante, A.; Canepa, M.; Rolandi, R. Phys. Chem. Chem. Phys. 2004, 6, 4042.
6. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Carravetta, V. Chem. Phys. Lett. 2007, 442, 429.
7. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Cararvetta, V. J.Phys. Chem. A 2007, 111, 10988.
8. Feyer, V.; Plekan, O.; Richter, R.; Coreno, M.; Prince, K. C.; Carravetta, V. J. Phys. Chem. A 2008, 112, 7806.
9. Plekan, O.; Feyer, V.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Trofimov, A. B.; Gromov, E. V.; Zaytseva, I. L.; Schirmer, J. Chem. Phys. 2008, 347, 360.
10. Brown, R. S.; Tse, A.; Vedera, J. C. J. Am. Chem. Soc. 1980, 102, 1174.
11. Powis, I.; Rennie, E. E.; Hergenhahn, U.; Kugeler, O.; Bussy-Socrate, R. J.Phys. Chem. A 2003, 107, 25.
12. Storchi, L.; Tarantelli, F.; Veronesi, S.; Bolognesi, P.; Fainelli, E.; Avaldi, L. J. Chem. Phys. 2008, 129, 154309.
13. O'Keeffe, P.; Bolognesi, P.; Catone, D.; Zema, N.; Turchini, S.; Casavola, A.; Avaldi, L. Mol. Phys. 2009, 107, 2025.
14. Dewey, W. C.; Humphrey, R. M. Radiat. Res. 1965, 26, 538.
15. Sano, K.; Hoshino, T.; Nagai, M. J. Neurosurg. 1968, 28, 530.
16. Ortiz, V. J. Chem. Phys. 1996, 104, 7599.
17. Gritsenko, O. V.; Braida, B.; Baerends, E. J. J. Chem. Phys. 2003, 119, 1937.
18. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopulos, J. D. ReV. Mod. Phys. 1992, 64, 1045.
19. Prince, K. C.; Blyth, R. R.; Delaunay, R.; Zitnik, M.; Krempasky, J.; Slezak, J.; Camilloni, R.; Avaldi, L.; Coreno, M.; Stefani, G.; Furlani, C.; de Simone, M.; Stranges, S. J. Synchotron Rad. 1998, 5, 565.
20. Melpignano, P.; Di Fonzo, S.; Bianco, A.; Jark, W. ReV. Sci. Instrum. 1995, 66, 2125.
21. van der Straten, P.; Mongerstern, R.; Niehaus, A. Z. Phys. 1988, D8, 35.
22. Hatamoto, T.; Matsumoto, M.; Liu, X.-J.; Ueda, K.; Hoshino, M.; Nakagawa, K.; Tanaka, T.; Tanaka, H.; Ehara, M.; Tamaki, R.; Nakatsuji, H. J. Electron Spectrosc. Relat. Phenom. 2007, 155, 54.
23. Kempgens, B.; Kivimäki, A.; Neeb, M.; Köppe, H. M.; Bradshaw, A. M.; Feldhaus, J. J. Phys. B: At. Mol. Phys. 1996, 29, 5389.
24. Darrah Thomas, T.; Robert, W.; Shaw, Jr. J. Electron Spectrosc. Relat. Phenom. 1974, 5, 1081.
25. Steinberger, I. T.; Teodorescu, C. M.; Gravel, D.; Flesch, R.; Wassermann, B.; Reichardt, G.; Hutchings, C. W.; Hitchcock, A. P.; Ruhl, E. Phys. ReV B 1999, 60, 3995.
26. Tronc, M.; King, G. C.; Read, F. H. J. Phys. B: At. Mol. Phys 1977, 12, 137.
27. Tu, G.; Carravetta, V.; Vahtras, O.; Ågren, H. J. Chem. Phys. 2007, 127, 174110.
28. Perdew, J. P.; Zunger, A. Phys. ReV. B 1981, 23, 5048.
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
30. Lee, C.; Yang, W.; Parr, R. G. Phys. ReV. B 1988, 37, 785.
31. Giannozzi, P.; et al. J. Phys.: Condens. Matter 2009, 21, 395502. http://www.quantum-espresso.org.
32. Troullier, N.; Martins, J. L. Phys. ReV. B 1991, 43, 1993.
33. Pehlke, E.; Scheffler, M. Phys. ReV. Lett. 1993, 71, 2338.
34. Bianchettin, L.; Baraldi, A.; de Gironcoli, S.; Lizzit, S.; Petaccia, L. Phys. ReV. B 2006, 74, 045430.
35. Neeb, M.; Kempgens, B.; Kivimäki, A.; Köppe, H. M.; Maier, K.; Hergenhahan, U.; Piancastelli, M. N.; Rüdel, A.; Bradshaw, A. M. J. Electron Spectrosc. Relat. Phenom. 1998, 88-91, 19.
36. Vall-llosera, G.; Gao, B.; Kivimäki, A.; Coreno, M.; Álvarez Ruiz, J.; de Simone, M.; Ågren, H.; Rachlew, E. J. Chem. Phys. 2008, 128, 44316.
37. Storchi, L.; Tarantelli, F.; Veronesi, S.; Bolognesi, P.; Fainelli, E.; Avaldi, L. J. Chem. Phys. 2008, 129, 154309.
38. Carey, F. A.; Sundberg, R. J. AdVanced Organic Chemistry; Plenum Publishing Corporation: 1990.
39. Clark, D. T.; Kilcast, D.; Adams, D. B.; Musgrave, W. K. R. J. Electron Spectrosc. Relat. Phenom. 1975, 6, 117.
40. Wang, F.; Zhu, Q.; Ivanova, E. J. Synchrotron Rad. 2008, 15, 624.
41. Svensson, S.; Mårtensson, N.; Basilier, E.; Malmquist, P. A.; Gelius, U.; Siegbahn, K. Phys. Scr. 1976, 14, 141.
42. Travnikova, O.; Fink, R. F.; Kivimäki, A.; Zhuo Bao, D. C.; Piancastelli, M. N. Chem. Phys. Lett. 2006, 426, 452.
43. Bakke, A. A.; Chen, H.-W.; Jolly, W. L. J. Electron Spectrosc. Relat. Phenom. 1980, 20, 333.