Understanding glycine conformation through molecular orbitals

Journal of Chemical Physics

Volumn 123, Issue 21, 2005, Pages

  Falzon, Chantal T ^a   Wang, Feng ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENTS; GLYCINE CONFORMATION; MOLECULAR ORBITALS; MOMENTUM SPACES;

AMINO ACIDS; CHEMICAL BONDS; CONFORMATIONS; DENSITY (SPECIFIC GRAVITY); ELECTRONS; QUANTUM THEORY;

MOLECULAR PHYSICS;

GLYCINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; QUANTUM THEORY;

ELECTRONS; GLYCINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 33644588486     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2133727     Document Type: Article

References (46)

1. J. M. Berg, J. L. Tymoczko, and L. Stryer, Biochemistry, 5th ed. (Freeman, New York, 2002).
2. K. T. Lee, J. Sung, K. J. Lee, Y. D. Park, and S. K. Kim, Angew. Chem., Int. Ed. 41, 4114 (2002).
3. V. Barone, C. Adamo, and F. Lelj, J. Chem. Phys. 102, 364 (1995).
4. J. J. Neville, Y. Zheng, and C. E. Brion, J. Am. Chem. Soc. 118, 10533 (1996).
5. G. M. Muñoz Caro, U. J. Meierhenrich, W. A. Schutte, B. Barbier, A. Arcones Segovia, H. Rosenbauer, W. H.-P. Thiemann, A. Brack, and J. M. Greenberg, Nature (London) 416, 403 (2002).
6. Y. J. Kuan, S. B. Charnley, H. C. Huang, W. L. Tseng, and Z. Kisiel, Astrophys. J. 593, 848 (2003).
7. Glycine, (http://www.infoplease.com/ce6/sci/AO821060.html)
8. D. T. Nguyen, A. C. Scheiner, J. W. Andzelm, S. Sirois, D. Salahub, and A. T. Hagler, J. Comput. Chem. 18, 1609 (1997).
9. A. G. Császár, J. Am. Chem. Soc. 114, 9568 (1992).
10. S. G. Stepanian, I. D. Reva, E. D. Radchenko, M. T. S. Rosado, M. L. T. S. Duarte, R. Fausto, and L. Adamowicz, J. Phys. Chem. A 102, 1041 (1998).
11. D. Yu, D. A. Armstrong, and A. Rauk, Can. J. Chem. 70, 1762 (1992).
12. C. H. Hu, M. Shen, and H. F. Schaefer III, J. Am. Chem. Soc. 115, 2923 (1993).
13. B. H́rrera, O. Dolgounitcheva, V. G. Zakrzewski, A. Toro-Labb́, and J. V. Ortiz, J. Phys. Chem. A 108, 11703 (2004).
14. F. Wang, J. Phys. Chem. A 107, 10199 (2003).
15. F. Wang and M. Downton, J. Phys. B 37, 557 (2004).
16. F. Wang and M. Downton, Chem. Phys. Lett. 384, 144 (2004).
17. N. Godbout, D. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
18. W. Adcock, M. J. Brunger, I. E. McCarthy, M. T. Michalewicz, W. von Niessen, F. Wang, E. Weigold, and D. A. Winkler, J. Am. Chem. Soc. 122, 3892 (2002).
19. F. Wang, H. Mackenzie-Ross, D. A. Winkler, I. E. McCarthy, L. Campbell, and M. J. Brunger, J. Comput. Chem. 22, 1321 (2001).
20. H. Mackenzie-Ross, M. J. Brunger, F. Wang, J. Phys. Chem. A 106, 9573 (2002).
21. F. Wang, M. J. Brunger, I. E. McCarthy, and D. A. Winkler, Chem. Phys. Lett. 382, 217 (2003).
22. F. Wang, J. Mol. Struct.: THEOCHEM 728, 31 (2005).
23. F. Wang, M. Downton, and N. Kidwani, J. Theor. Comput. Chem. 4, 247 (2005).
24. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 35, 205 (1977).
25. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
26. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 101, 8955 (1994).
27. O. V. Gritsenko, R. van Leeuwan, and E. J. Baerends, Phys. Rev. A 52, 1870 (1995).
28. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1995).
29. C. T. Falzon, D. P. Chong, and F. Wang, J. Comput. Chem. (in press).
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
31. M. W. Schmidt, K. K. Baldridge, and J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
32. E. J. Baerends, J. Autschbach, A. Brces, C. Bo, P. M. Boerrigter, L. Cavallo, and D. P. Chong, ADF2004.01, Version 03, SCM, Vije Universiteit, Amsterdam, The Netherlands, 2003; http:www.scm.com.
33. E. J. Baerends, J. Autschbach, A. Brces, C. Bo, P. M. Boerrigter, L. Cavallo, and D. P. Chong, ADF2004.01, Version 03, SCM, Vije Universiteit, Amsterdam, The Netherlands, 2003; http:www.scm.com.
34. E. Weigold and I. E. McCarthy, Rep. Prog. Phys. 54, 789 (1991).
35. E. Weigold and I. E. McCarthy, Electron Momentum Spectroscopy (Kluwer-Academic, New York, 1999).
36. S. A. C. Clark, T. J. Reddish, C. E. Brion, E. R. Davidson, and F. R. Frey, Chem. Phys. 143, 1 (1990).
37. Y. Khajuria, M. Takahashi, and Y. Udagawa, J. Electron Spectrosc. Relat. Phenom. 133, 133 (2003).
38. K. Iijima, K. Tanaka, and S. Onuma, J. Mol. Struct. 246, 257 (1991).
39. T. P. Debies and J. W. Rabalais, J. Electron Spectrosc. Relat. Phenom. 3, 315 (1974).
40. L. Klasinc, J. Electron Spectrosc. Relat. Phenom. 8, 161 (1976).
41. P. H. Cannington and N. S. Ham, J. Electron Spectrosc. Relat. Phenom. 32, 139 (1983).
42. J. Itatani, J. Levesque, D. Zeidler, H. Niikura, H. Ṕpin, J. C. Kieffer, P. Corkum, and D. M. Villeneuve, Nature (London) 432, 867 (2004).
43. S. Saha, F. Wang, C. T. Falzon, and M. J. Brunger, J. Chem. Phys. 123, 124315 (2005).
44. I. D. Reva, A. M. Plokhotnichenko, S. G. Stepanian, A. Ivanov, E. D. Radchenko, G. G. Sheina, and Y. P. Blagoi, Chem. Phys. Lett. 232, 141 (1995).
45. R. D. Suenram and F. J. Lovas, J. Am. Chem. Soc. 102, 7180 (1980).
46. R. D. Brown, P. D. Godfrey, J. W. V. Storey, and M.-P. Bassez, J. Chem. Soc., Chem. Commun. 547 (1978).