Conformers of gaseous protonated glycine

Journal of Computational Chemistry

Volumn 19, Issue 16, 1998, Pages 1862-1876

  Zhang, Kui ^a   Chung Phillips, Alice ^a  

^a MIAMI UNIVERSITY   (United States)

Author keywords

ab initio calculations; Amino acids; Conformational analysis; Gas phase basicity; Protonation of glycine

Indexed keywords

EID: 0000671296     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199812)19:16<1862::AID-JCC7>3.0.CO;2-J     Document Type: Article

References (47)

1. V. N. Balaji and K. Ramnarayan, In Biological Active Peptides: Design, Synthesis and Utilization, W. V. Williams and D. B. Weiner, Eds., Technomic Publishing, Basel, Switzerland, 1991.
2. A. Fersht, Enzyme Structure and Mechanism, W. H. Freeman, New York, 1985.
3. K. Biemann and S. A. Martin, Mess Spectrom. Rev., 6, 1 (1987).
4. K. Zhang, D. M. Zimmerman, A. Chung-Phillips, and C. J. Cassady, J. Am. Chem. Soc., 115, 10812 (1993).
5. J. W. McKiernan, C. E. A. Beltrame, and C. J. Cassady, J. Am. Soc. Mass Spectrom., 5, 718 (1994).
6. K. Zhang, C. J. Cassady, and A. Chung-Phillips, J. Am. Chem. Soc., 116, 11512 (1994).
7. C. J. Cassady, S. R. Carr, K. Zhang, and A. Chung-Phillips, J. Org. Chem., 60, 1704 (1995).
8. K. A. Jebber, K. Zhang, C. J. Cassady, and A. Chung-Phillips, J. Am. Chem. Soc., 118, 10515 (1996).
9. S. R. Carr and C. J. Cassady, J. Am. Soc. Mass Spectrom., 7, 1203 (1996).
10. N. P. Ewing, X. Zhang, and C. J. Cassady, J. Mass Spectrom., 31, 1345 (1996).
11. K. Zhang and A. Chung-Phillips, J. Phys. Chem., 102, 3625 (1998).
12. M. Ramek, V. K. W. Cheng, R. F. Frey, S. Q. Newton, and L. Schäfer, J. Mol. Struct., 186, 12 (1991) and references therein.
13. J. Jensen and M. S. Gordon, J. Am. Chem. Soc., 113, 7917 (1991).
14. A. G. Császár, J. Am. Chem. Soc., 114, 9568 (1992).
15. R. F. Frey, J. Conffin, S. Q. Newton, M. Ramek, V. K. W. Chang, F. A. Momany, and L. Schäfer, J. Am. Chem. Soc., 114, 5369 (1992).
16. C. Chipot, B. Maigret, and L.-L. Rivail, J. Phys. Chem., 96, 10276 (1992).
17. D. Yu, D. A. Armstrong, and A. Rauk, Can. J. Chem., 70, 1762 (1992).
18. A. Vijay and D. N. Sathyanarayana, J. Phys. Chem., 96, 10735 (1992).
19. A. A. Bliznyuk, H. F. Schaefer III, and I. J. Amster, J. Am. Chem. Soc., 115, 5149 (1993).
20. C.-H. Hu, M. Shen, and H. F. Schaefer III, J. Am. Chem. Soc., 115, 2923 (1993).
21. V. Barone, C. Adamo, and F. Lelj, J. Chem. Phys., 102, 364 (1995).
22. I. D. Reva, A. M. Plokhotnichenko, S. G. Stepanian, A. Y. Ivanov, E. D. Radchenko, G. G. Sheina, and Y. P. Blagoi, Chem. Phys. Lett., 232, 141 (1995), [Erratum] 235, 617 (1995).
23. A. G. Császár, J. Mol. Struct., 346, 141 (1995).
24. (a) P. D. Godfrey and R. D. Brown, J. Am. Chem. Soc., 117, 2019 (1995);
25. (b) P. D. Godfrey, R. D. Brown, and F. M. Rodgers, J. Mol. Struct., 376, 65 (1996).
26. J. J. Neville, Y. Zheng, and C. E. Brion, J. Am. Chem. Soc., 118, 10533 (1996).
27. M. Ramek, F. A. Momany, D. M. Miller, and L. Schäfer, J. Mol. Struct., 375, 189 (1996).
28. L. R. Wright, R. F. Borkman, and A. M. Gabrielll, J. Phys. Chem., 86, 3951 (1982).
29. S. Bouchonnet and Y. Hoppilliard, Org. Mass Spectrom., 27, 71 (1992).
30. F. Jensen, J. Am. Chem. Soc., 114, 9533 (1992).
31. D. Yu, A. Rauk, and D. A. Armstrong, J. Am. Chem. Soc., 117, 1789 (1995).
32. See a description of the ab initio methods and notations in W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
33. See, for example, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, J. D. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Gaussian, Pittsburgh, PA, 1995.
34. J. A. Pople, A. P. Scott, M. W. Wong, and L. Radom, Isr. J. Chem., 33, 345 (1993).
35. A. P. Scott and L. Radom, J. Phys. Chem., 100, 16502 (1996).
36. See references cited in (a) D. E. Wood and T. H. Dunning, Jr., J. Chem. Phys., 103, 4572 (1995); (b) A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys., 106, 8718 (1997).
37. See references cited in (a) D. E. Wood and T. H. Dunning, Jr., J. Chem. Phys., 103, 4572 (1995); (b) A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys., 106, 8718 (1997).
38. E. P. Hunter and S. G. Lias, J. Phys. Chem. Ref. Data, to appear; see also W. G. Mallard and P. J. Linstrom, Eds., NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg, MD, 1997.
39. E. P. Hunter and S. G. Lias, J. Phys. Chem. Ref. Data, to appear; see also W. G. Mallard and P. J. Linstrom, Eds., NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg, MD, 1997.
40. A. G. Császár, J. Phys. Chem., 100, 3541 (1996).
41. (a) G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures, Springer-Verlag, New York, 1991;
42. (b) T. Steiner and W. Saenger, Acta Crystollogr., B48, 819 (1992).
43. K. Fukui, Acc. Chem. Res., 14, 363 (1981).
44. C. Gonzalez and H. B. Schlegel, J. Chem. Phys., 90, 2154 (1989), 94, 5523 (1990).
45. C. Gonzalez and H. B. Schlegel, J. Chem. Phys., 90, 2154 (1989), 94, 5523 (1990).
46. K. Zhang and A. Chung-Phillips, unpublished results.
47. C. J. Cassady, private communication, 1997.