Gas-phase binding of Li+, Na+ and Mg2+ to formaldehyde, acetaldehyde and their silicon and sulfur analogs. A theoretical study by means of ab initio molecular orbital methods at the G2 level of theory

Chemical Physics Letters

Volumn 270, Issue 3-4, 1997, Pages 369-375

  Remko, Milan ^a  

^a Physics and Informatics   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031584241     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00383-7     Document Type: Article

References (35)

1. [1] M. Alcamí, O. Mó, M. Yáñez, Chem. Phys. 151 (1991) 21, and references cited therein.
2. [2] F. Jensen, J. Am. Chem. Soc. 114 (1992) 9533.
3. [3] M. Remko, B.M. Rode, J. Chem. Soc. Faraday Trans. 89 (1993) 1321.
4. [4] B. Roux, M. Karplus, J. Comp. Chem. 16 (1995) 690.
5. [5] M. Remko, K.R. Liedl, B.M. Rode, J. Mol. Struct. Theochem 335 (1995) 7.
6. [6] A.M. Ferrari, P. Ugliengo, E. Garrone, J. Chem. Phys. 105 (1996) 4129.
7. [7] J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622.
8. [8] L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
9. [9] C.L. Darling, H.B. Schlegel, J. Phys. Chem. 97 (1993) 8207.
10. [10] B.J. Smith, L. Radom, Chem. Phys. Lett. 245 (1995) 123.
11. [11] M. Remko, K.R. Liedl, B.M. Rode, Chem. Phys. Lett. 263 (1996) 379.
12. [12] A. Pullman, Q. Rev. Biophys. 20 (1987) 173.
13. [13] B. Roux, M. Karplus, J. Am. Chem. Soc. 115 (1993) 3250.
14. [14] S.E.M. Lewis, P. Anderson, D. Goldspink, Biochem. J. 204 (1982) 257.
15. [15] C. Gutiérrez-Merino, P. Macias, Biochem. Pharmacol. 38 (1989) 1407.
16. [16] M. Remko, S. Scheiner, J. Pharm. Sci. 77 (1988) 304.
17. [17] M. Remko, K.R. Liedl, B.M. Rode, J. Mol. Struct., Theochem 343 (1995) 141.
18. [18] P. Kollman, Chem. Rev. 93 (1993) 2395.
19. [19] W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
20. [20] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. 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. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94 (Revision B.2), Gaussian Inc., Pittsburgh, PA, 1995.
21. [21] S. Arnott, D.W.L. Hukins, Biochem. Biophys. Res. Commun. 47 (1972) 1504.
22. [22] L. Pauling, The Nature of the Chemical Bond, Third ed., Cornell Univ. Press, Ithaca, NY, 1960, p. 260.
23. [23] J.R. Bowser, Inorganic Chemistry, Wadsworth Inc., Belmont, CA, 1993, p 36.
24. [24] J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
25. [25] H. Sigel (Ed.), Metal ions in biological systems, Vols. 1-20, Dekker, New York, 1973-1985.
26. [26] J. Kapp, M. Remko, P.v.R. Schleyer, J. Am. Chem. Soc. 118 (1996) 5745.
27. [27] J.A. Platts, S.T. Howard, B.R.F. Bracke, J. Am. Chem. Soc. 118 (1996) 2726.
28. [28] R.L. Woodin, J.L. Beauchamp, J. Am. Chem. Soc. 100 (1978) 501.
29. [29] R.L. Woodin, J.L. Beauchamp, Chem. Phys. 41 (1979) 1.
30. [30] R.W. Taft, F. Anvia, J.F. Gal, S. Walsh, M. Capon, M.C. Holmes, K. Hosh, G. Oloumi, R. Vasanwala, S. Yazdani, Pure Appl. Chem. 62 (1990) 17.
31. [31] J.S. Klassen, S.G. Anderson, A.T. Blades, P. Kebarle, J. Phys. Chem. 100 (1996) 14218.
32. [32] A.E. Reed, R.B. Weinstock, F.A. Weinhold, J. Chem. Phys. 83 (1985) 735.
33. [33] A.E. Reed, F.A. Weinhold, J. Chem. Phys. 83 (1985) 1786.
34. [34] A.E. Reed, P.v.R. Schleyer, J. Am. Chem. Soc. 112 (1990) 1434.
35. [35] D.E. Glendening, A.E. Reed, J.E. Carpenter, F.A. Weinhold, The NBO program, Version 3.1.