Neutral and zwitterionic glycine.H2O complexes: A theoretical and matrix-isolation Fourier transform infrared study

Journal of Chemical Physics

Volumn 120, Issue 9, 2004, Pages 4182-4193

  Ramaekers, Riet ^a   Pajak, Joanna ^b   Lambie, Bert ^a   Maes, Guido ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ANNEALING; ARGON; CONFORMATIONS; CORRELATION METHODS; ELECTRONIC STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FUNCTIONS; HYDROGEN BONDS; INFRARED RADIATION; LIGHT ABSORPTION; STOICHIOMETRY; WATER;

DENSITY FUNCTIONAL THEORY (DFT); PROTON TRANSFER; ZWITTERIONIC STRUCTURE; ZWITTERIONS;

AMINO ACIDS;

AMINO ACID TRANSPORTER; GLYCINE; WATER;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; INFRARED SPECTROSCOPY; METHODOLOGY; PROTEIN BINDING;

AMINO ACID TRANSPORT SYSTEMS, NEUTRAL; BINDING SITES; COMPUTER SIMULATION; ELECTROSTATICS; GLYCINE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; WATER;

EID: 1842580254     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1643735     Document Type: Article

References (36)

1. K. H. Bowen, Biologically-Significant Molecular and Solvated Negative Ions in the Gas Phase, Lecture at the European Conference on Molecules of Biological Interest in the Gas Phase, Les Houches, France, May 2000.
2. F. R. Tortonda, J. L. Pascual-Ahuir, E. Silla, and I. Tunon, J. Mol. Struct.: THEOCHEM 623, 203 (2003).
3. P. Selvarengan and P. Kolandaivel, J. Mol. Struct.: THEOCHEM 617, 99 (2002).
4. I. Tunon, E. Silla, and M. F. Ruiz-Lopez, Chem. Phys. Lett. 321, 433 (2000).
5. L. Gontrani, B. Mennucci, and J. Tomasi, J. Mol. Struct.: THEOCHEM 500, 113 (2000).
6. N. Okuyama-Yoshida, K. Kataoka, M. Nagaoka, and T. Yambe, J. Chem. Phys. 113, 3519 (2000).
7. D. Chakraborty and S. Manogaran, Chem. Phys. Lett. 294, 56 (1998).
8. F. R. Tortonda, J.-L. Pascual-Ahuir, E. Silla, I. Tunon, and F. J. Ramirez, J. Chem. Phys. 109, 592 (1998).
9. W. Wang, W. Zheng, X. Pu, N.-B. Wong, and A. Tian, J. Mol. Struct.: THEOCHEM 618, 235 (2002).
10. G. M. Chaban and R. B. Gerber, J. Chem. Phys. 115, 1340 (2001).
11. W. Wang, X. Pu, W. Zheng, N.-B. Wong, and A. Tian, J. Mol. Struct: THEOCHEM 626, 127 (2003).
12. J. H. Jensen and M. S. Gordon, J. Am. Chem. Soc. 117, 8159 (1995).
13. E. Kassab, J. Langlet, E. Evleth, and Y. Akacem, J. Mol. Struct.: THEOCHEM 531, 267 (2000).
14. A. Fernandez-Ramos, Z. Smedarchina, W. Siebrand, and M. Z. Zgierski, J. Chem. Phys. 113, 9714 (2000).
15. P. Bandyopadhyay and M. S. Gordon, J. Chem. Phys. 113, 1104 (2000).
16. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
17. A. D. Becke, J. Chem. Phys. 98, 564 (1993).
18. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
19. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. GAUSSIAN 98, Revision A.5, Gaussian, Inc., Pittsburgh, PA, 1998.
20. K. Schoone, J. Smets, L. Houben, M. K. Van Bael, L. Adamowicz, and G. Maes, J. Phys. Chem. A 102, 4863 (1998).
21. R. Ramaekers, A. Dkhissi, L. Adamowicz, and G. Maes, J. Phys. Chem. A 106, 4502 (2002).
22. R. Ramaekers, L. Adamowicz, and G. Maes, Eur. Phys. J. D 20, 375 (2002).
23. G. Maes, Bull. Soc. Chim. Belg. 90, 1093 (1981).
24. M. Graindourze, J. Smets, Th. Zeegers-Huyskens, and G. Maes, J. Mol. Struct. 222, 465 (1990).
25. A. G. Csaszar, J. Mol. Struct. 346, 141 (1995).
26. 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).
27. A. Yu. Ivanov, G. Sheina, and Yu. P. Blagoi, Spectrochim. Acta, Part A 55, 219 (1999).
28. O. Bludsky, J. Chocholousova, J. Vacek, F. Huisken, and P. Hobza, J. Chem. Phys. 113, 4629 (2000).
29. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Phys. Chem. A 104, 10035 (2000).
30. L. F. Pacios, O. Galvez, and P. C. Gomez, J. Phys. Chem. A 105, 5232 (2001).
31. B. Lambie, R. Ramaekers, and G. Maes, Spectrochim. Acta, Part A 59, 1387 (2003).
32. J. Chocholousova, J. Vacek, F. Huisken, O. Werhahn, and P. Hobza, J. Phys. Chem. A 106, 11540 (2002).
33. R. M. Bentwood, A. J. Barnes, and W. J. Orville-Thomas, J. Mol. Spectrosc. 84, 391 (1980).
34. A. Dkhissi, R. Ramaekers, L. Houben, L. Adamowicz, and G. Maes, Chem. Phys. Lett. 331, 553 (2000).
35. R. Ramaekers, A. Dkhissi, L. Adamowicz, and G. Maes, J. Phys. Chem. A 106, 4502 (2002).
36. L. Houben, K. Schoone, and G. Maes, Vib. Spectrosc. 10, 147 (1996).