Investigation of conformation-dependent properties of l-phenylalanine in neutral and radical cations by using a density functional taking into account noncovalent interactions

Journal of Physical Chemistry A

Volumn 114, Issue 28, 2010, Pages 7583-7589

  Baek, K Y ^a   Hayashi, M ^b   Fujimura, Y ^c   Lin, S H ^d,e   Kim, S K ^a  

^a Seoul National University   (South Korea)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^c TOHOKU UNIVERSITY   (Japan)

^d ACADEMIA SINICA   (Taiwan)

^e NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; DENSITY FUNCTIONALS; GEOMETRICAL STRUCTURE; INTRINSIC REACTION COORDINATE; L-PHENYLALANINE; MOLECULAR SYSTEMS; NON-COVALENT INTERACTION; RADICAL CATIONS; VERTICAL IONIZATION ENERGY;

AMINO ACIDS; POSITIVE IONS;

DENSITY FUNCTIONAL THEORY;

CATION; FREE RADICAL; PHENYLALANINE;

ARTICLE; CHEMISTRY; CONFORMATION; QUANTUM THEORY;

CATIONS; FREE RADICALS; MOLECULAR CONFORMATION; PHENYLALANINE; QUANTUM THEORY;

EID: 77954712932     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1024153     Document Type: Article

References (29)

1. Weinkauf, R.; Lehrer, F.; Schlag, E. W.; Metsala, A. Faraday Discuss. 2000, 115, 363
2. Lee, K. T.; Kim, H. M.; Han, K. Y.; Sung, J.; Lee, K. J.; Kim, S. K. J. Am. Chem. Soc. 2007, 129, 2588
3. Lee, K. T.; Sung, J.; Lee, K. J.; Kim, S. K.; Park, Y. D. Chem. Phys. Lett. 2003, 368, 262
4. Robertson, E. G.; Simons, J. P. Phys. Chem. Chem. Phys. 2001, 3, 1
5. Martinez III, S. J.; Alfano, J. C.; Levy, D. H. J. Mol. Spectrosc. 1992, 156, 421
6. Snoek, L. C.; Robertson, E. G.; Kroemer, R. T.; Simons, J. P. Chem. Phys. Lett. 2000, 321, 49
7. Snoek, L. C.; Kroemer, R. T.; Hockrige, M. R.; Simon, J. P. Phys. Chem. Chem. Phys. 2001, 3, 1819
8. Hashimoto, T.; Takasu, Y.; Yamada, Y.; Ebata, T. Chem. Phys. Lett. 2006, 421, 227
9. Ebata, T.; Hashimoto, T.; Ito, T.; Inokuchi, Y.; Altunsu, F.; Brutschy, B.; Tarakeshwar, P. Phys. Chem. Chem. Phys. 2006, 8, 4783
10. Müller-Dethlefs, K.; Hobza, P. Chem. Rev. 2000, 100, 143
11. Lee, Y.; Jung, J.; Kim, B.; Butz, P.; Snoek, L. C.; Kroemer, R. T.; Simons, J. P. J. Phys. Chem. A 2004, 108, 69
12. Huang, Z.; Yu, W.; Lin, Z. THEOCHEM: J. Mol. Struct. 2006, 758, 195
13. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157
14. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364
15. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103
16. Sato, T.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2007, 126, 234114
17. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
18. Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. J. Chem. Theory Comput. 2008, 4, 1996
19. Suresh, C. H.; Mohan, N.; Vijayalakshmi, K. P.; George, R.; Mathew, J. M. J. Comput. Chem. 2008, 30, 1392
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision E.01; Gaussian, Inc.: Wallingford CT, 2004.
21. Lee, K. T.; Sung, J.; Lee, K. J.; Park, Y. D.; Kim, S. K. Angew. Chem., Int. Ed. 2002, 41, 4114
22. Godfrey, P. D.; Brown, R. D.; Rodgers, F. M. J. Mol. Struct. 1996, 376, 65
23. Florio, G. M.; Christie, R. A.; Jordan, K. D.; Zwier, T. S. J. Am. Chem. Soc. 2002, 124, 10236
24. Lu, K.-T.; Eiden, G. C.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 9742
25. Campbell, S.; Beauchamp, J. L.; Rempe, M.; Lichtenberger, D. L. Int. J. Mass Spectrom. Ion Processes 1992, 117, 83
26. Cannington, P. H.; Ham, N. S. J. Electron Spectrosc. Relat. Phenom. 1983, 32, 139
27. Sahnoun, R.; Fujimura, Y.; Kabuto, K.; Takeuchi, Y.; Noyori, R. J. Org. Chem. 2007, 72, 7923
28. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Phys. Chem. Chem. Phys. 2003, 5, 1137
29. Ishiuchi, S.-i.; Sakai, M.; Tsuchida, Y.; Takeda, A.; Kawashima, Y.; Fujii, M.; Dopfer, O.; Müller-Dethlefs, K. Angew. Chem., Int. Ed. 2005, 44, 6149