Some theoretical observations on the 1:1 glycine zwitterion-water complex

Journal of Molecular Structure: THEOCHEM

Volumn 626, Issue , 2003, Pages 127-132

  Wanga, Weizhou ^a   Pu, Xuemei ^a   Zhenga, Wenxu ^a   Wong, Ning Bew ^b   Tian, Anmin ^a  

^a SICHUAN UNIVERSITY   (China)

^b CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

Ab initio calculation; CP corrected gradient optimization; Density functional theory; Glycine zwitterion water complex

Indexed keywords

AMPHOLYTE; GLYCINE; WATER;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; CORRELATION FUNCTION; DENSITY; ENERGY; GAS; MATHEMATICAL ANALYSIS; RELIABILITY; STRUCTURE ANALYSIS; THEORY;

EID: 0038137437     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00075-7     Document Type: Article

References (32)

1. H.A. Levy, R.B. Corey, J. Am. Chem. Soc. 63 (1941) 2095.
2. J. Donohue, J. Am. Chem. Soc. 72 (1950) 949.
3. S. Takagi, H. Chihara, S. Seki, Bull. Chem. Soc. 32 (1959) 84.
4. G. Junk, H. Sevec, J. Am. Chem. Soc. 85 (1963) 836.
5. (a) G. Albrecht, R.B. Corey, J. Am. Chem. Soc. 61 (1939) 1087.
6. (b) R.E. Marsh, Acta Crystallogr. 11 (1958) 654.
7. (c) P.G. Jonsson, A. Kvick, Acta Crystallogr. Sect. B 28 (1972) 1827.
8. (d) W. Huckel, Theoretical Principles of Organic Chemistry vol. IIElsevierNew York (1958) p. 150.
9. (a) R.D. Suenram, F. Lovas, J. Mol. Spectrosc. 72 (1978) 372.
10. (b) R.D. Suenram, F. Lovas, J. Am. Chem. Soc. 102 (1980) 7189.
11. (c) K. Iijima, K. Tanaka, S. Onuma, J. Mol. Struct. 246 (1991) 257.
12. S.U. Kokpol, P.B. Doungdee, S.V. Hannongbua, B.M. Rode, J. Limtrakul, J. Chem. Soc., Faraday Trans. 84 (1988) 1789.
13. J. Langlet, J. Caillet, E. Evleth, E. Kassab, in: J.L. Rivail (Ed.), Studies in Physical and Theoretical Chemistry, vol. 71, Elsevier, Amsterdam, 1990, p. 345.
14. W. Forner, P. Otto, J. Bernhardt, J. Ladik, Theor. Chim. Acta (Berl.) 60 (1981) 269.
15. H.S. Rzepa, M. Yi, J. Chem. Soc., Perkin Trans. (1991) 531.
16. O.Y. Kwon, S.Y. Kim, K.T. No, Bull. Kor. Chem. Soc. 16 (1995) 410.
17. J.H. Jensen, M.S. Gordon, J. Am. Chem. Soc. 117 (1995) 8159.
18. Y. Ding, K. Krogh-Jespersen, J. Comput. Chem. 17 (1996) 338.
19. Z. Latajka, Y. Bouteiller, J. Phys. Chem. 101 (1994) 9793.
20. J.J. Novoa, C. Sosa, J. Phys. Chem. 99 (1995) 15837.
21. K. Kim, K.D. Jordan, J. Phys. Chem. 98 (1994) 10089.
22. J.E. Del Bene, W.B. Pperson, K. Szczepaniak, J. Phys. Chem. 99 (1995) 10705.
23. A.G. Csásázr, J. Am. Chem. Soc. 114 (1992) 9568.
24. S. Simon, M. Duran, J.J. Dannenberg, J. Phys. Chem. A 103 (1999) 1640.
25. S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105 (1996) 11024.
26. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
27. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
28. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
29. W.J. Hehre, L. Radom, P.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
30. S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.11, Gaussian, Inc., Pittsburgh, PA, 2001.
32. Y. Ding, K. Krogh-Jespersen, Chem. Phys. Lett. 199 (1992) 261.