Conformation effects on the electronic structures of β-alanine

Journal of Physical Chemistry A

Volumn 110, Issue 11, 2006, Pages 3961-3966

  Tian, Shan Xi ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; EXTRAPOLATION; HYDROGEN BONDS; IONIZATION; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

ALANINE; CONFORMERS; IONIZATION POTENTIALS;

AMINO ACIDS;

BETA ALANINE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; QUANTUM THEORY;

BETA-ALANINE; COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 33645689328     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054702s     Document Type: Article

References (49)

1. Cooper, J. R.; Bloom, F. E.; Roth, R. H. The Biochemical Basis of Neuropharmacology, 6th ed.; Oxford University Press, New York, 1991; Chapter 3, pp 48-75.
2. Choquet, D.; Korn, H. Neurosci. Lett. 1988, 84, 329.
3. Toggenburger, G.; Felix, D.; Cuenod, M.; Henke, H. J. Neurochem. 1982, 39, 176.
4. Sandberg, M.; Jacobson, I. J. Neurochem. 1981, 37, 1353.
5. Kasschau, M. R.; Skisak, C. M.; Cook, J. P.; Mills, W. R. J. Comput. Physiol. B 1984, 154, 181 and references therein.
6. Hayashi, O.; Nishuzuka, Y.; Tatibana, M.; Takeshita, M.; Kuno, S. J. Biol. Chem. 1961, 236, 781.
7. McGlone, S. J.; Godfrey, P. D. J. Am. Chem. Soc. 1995, 117, 1043.
8. Heal, G. A.; Walker, D. W.; Ramek, M.; Mezey, P. Can. J. Chem. 1996, 74, 1660.
9. Nielsen, P. A.; Norrby, P.-O.; Liljefors, T.; Rega, N.; Barone, V. J. Am. Chem. Soc. 2000, 122, 3151.
10. Jochims, H.-W.; Schwell, M.; Chotin, J.-L.; Clemino, M.; Dulieu, F.; Baumgartel, H.; Leach, S. Chem. Phys. 2004, 298, 279.
11. Ramek, M. J. Mol. Struct.: THEOCHEM 1990, 208, 301.
12. (a) Debies, T. P.; Rabalais, J. W. J. Electron Spectrosc. Relat. Phenom. 1974, 3, 315.
13. (b) Klasinc, L. J. Electron Spectrosc. Relat. Phenom. 1976, 8, 161.
14. Powis, I.; Rennie, E. E.; Hergenhahn, U.; Kugeler, O.; Bussy-Socrate, R. J. Phys. Chem. A 2003, 107, 25.
15. Cannington, P. H.; Ham, N. S. J. Electron Spectrosc. Relat. Phenom. 1983, 32, 139.
16. (a) Jose, P.; Pant, L. M. Acta Crystallogr. 1965, 18, 806.
17. (b) Papavinasam, E.; Natarajan, S.; Shivaprakash, N. C. Int. J. Pept. Protein Res. 1986, 28, 525.
18. Abraham, R. J.; Hudson, B. D. J. Chem. Soc., Perkin Trans. 2 1986, 1653.
19. Gregoire, F.; Wei, S. H.; Streed, E. W.; Brameld, K. A.; Fort, D.; Hanely, L. J.; Goddard, W. A.; Roberts, J. D. J. Am. Chem. Soc. 1998, 120, 7537.
20. (a) Ford, P. F.; Wang, P. J. Am. Chem. Soc. 1992, 114, 10563.
21. (b) Gresh, N.; Pullmann, A.; Claverie, P. Theor. Chim. Acta 1985, 67, 11.
22. Pacios, L. F.; Galvez, G.; Gomez, P. C. J. Phys. Chem. A 2001, 105, 5232.
23. Herrera, B.; Dolgounitcheva, O.; Zakrzewski, V. G.; Toro-Labbe, A.; Ortiz, J. V. J. Phys. Chem. A 2004, 108, 11703.
24. (a) Tian, S. X. J. Chem. Phys. 2005, 123, 244310.
25. (b) Tian, S. X.; Yang, J. Angew. Chem., Int. Ed., in press.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
27. For examples, see (a) McGlone, S. J.; Elmes, P. S.; Brown, R. D.; Godfrey, P. D. J. Mol. Struct. 1999, 486, 225.
28. (b) Stepanian, S. G.; Reva, I. D.; Rosado, M. T. S.; Duarte, M. L. T. S.; Fausto, R.; Radchenko, E. D.; Adamowicz, L. J. Phys. Chem. A 1998, 102, 1041.
29. Stepanian, S. G.; Reva, I. D.; Radchenko, E. D.; Adamowicz, L. J. Phys. Chem. A 2001, 105, 10664.
30. Ortiz, J. V. J. Chem. Phys. 1996, 104, 7599.
31. (a) Ferreira, A. M.; Seabra, G.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum-Mechanical Prediction of Themochemical Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, The Netherlands, 2001; p 131.
32. (b) Tian, S. X. J. Phys. Chem. A 2005, 109, 4428.
33. Tian, S. X. J. Phys. Chem. A 2005, 109, 5471.
34. Tian, S. X. J. Phys. Chem. A 2005, 109, 6580.
35. (a) Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Am. Chem. Soc. 2005, 127, 8240.
36. (b) Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Am. Chem. Soc. 2000, 122, 12304.
37. (a) Reed, A.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
38. (b) Glendening, E. D.; Reed, J. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1; Gaussian, Inc.: Pittsburgh, PA, 1998.
39. Tian, S. X. J. Phys. Chem. B 2004, 108, 20388.
40. Alabugin, I. V.; Zeidan, T. A. J. Am. Chem. Soc. 2002, 124, 3175.
41. Bader, R. F. W. Atoms in Molecules; A Quantum Theory; Clarendon: Oxford, 1990.
42. Schaftenaar, V. MOLDEN; CAOS/CAMM Center: Nijmegen, The Netherlands, 1991.
43. Hu, C.-H.; Shen, M.; Schaefer, H. F. J. Am. Chem. Soc. 1993, 115, 2923.
44. Blanco, S.; Lesarri, A.; Lopez, J. C.; Alonso, J. L. J. Am. Chem. Soc. 2004, 126, 11675.
45. Suenram, R. D.; Lovas, F. J. J. Am. Chem. Soc. 1980, 102, 7180.
46. Rabalais, J. W. Principles of Ultraviolet Photoelectron Spectra; John Wiley & Sons: New York, 1977.
47. Conformer abundance is proportional to exp(δE/RT) where δE is the relative energy, R is the gas constant, and T is temperature (530 K cited from ref 7).
48. Popelier, P. Atoms in Molecules. An Introduction; Prentice Hall: Harlow, U.K., 2000.
49. Rodriguez-Santiago, L.; Sodupe, M.; Oliva, A.; Bertran, J. J. Phys. Chem. A 2000, 104, 1256.