An ab initio study of the interaction of alkali metals with the HCN/HNC

Journal of Molecular Structure: THEOCHEM

Volumn 505, Issue 1-3, 2000, Pages 133-148

  Fitzpatrick, N J ^a   Deignan, J P ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Hydrogen cyanide; Hydrogen isocyanide; Isomerisation; Lithium; Sodium

Indexed keywords

ALKALI METAL; HYDROGEN CYANIDE;

ANALYTIC METHOD; ARTICLE; CATALYSIS; COMPLEX FORMATION; DRUG STRUCTURE; MOLECULAR INTERACTION; PROTON TRANSPORT; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0034717921     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00341-3     Document Type: Article

References (29)

1. Manceron L., Andrews L. J. Am. Chem. Soc. 107:1985;563.
2. Ayed O., Louteiller A., Manceron L., Perchard J.P. J. Am. Chem. Soc. 108:1986;8138.
3. Silvi B., Ayed O., Person W.B. J. Am. Chem. Soc. 108:1986;8148.
4. Sakai S., Morokuma K. J. Phys. Chem. 91:1987;3661.
5. Nguyen M.T. J. Phys. Chem. 92:1988;1426.
6. Kasai P. J. Am. Chem. Soc. 114:1992;3299.
7. Nguyen M.T., Ha T.-K., Yoshimine M. Mol. Phys. 77:1992;921.
8. Eriksson L.A., Wang J., Boyd R.J. Chem. Phys. Lett. 235:1995;422.
9. Pullumbi P., Bouteiller Y., Perchard J.P. Chem. Phys. 102:1995;5719.
10. Alikhani M.E., Annachi Y.H., Manceron L., Bouteiller Y. J. Chem Phys. 103:1995;10 128.
11. Kalemos A., Papakondylis A., Mavridis A. Chem. Phys. Lett. 259:1996;185.
12. Tortajada J., Leon E., Morizur J.-P., Luna A., Mó A., Yáñez M. J. Phys. Chem. 99:1995;13 890.
13. Ferrari A.M., Ugliengo P., Garrone P. Chem. Phys. 105:1996;4129.
14. Del Bene J.E., Frisch M.J., Raghavachari K., Pople J.A., Schleyer P.v.R. J. Phys. Chem. 87:1983;73.
15. Del J.E. Bene. J. Phys. Chem. 100:1996;6282.
16. Lee T.J., Rendell A.P. Chem. Phys. Lett. 177:1991;491.
17. Bowman J.M., Gazdy B., Bentley J.A., Lee T.J., Dateo C.E. J. Chem. Phys. 99:1993;308.
18. Pau C.-F., Hehre W.-J. J. Phys. Chem. 86:1982;321.
19. Stöckigt D., Holthausen M.C., Koch W., Schwarz H. J. Phys. Chem. 99:1995;5950.
20. Musaev D.G., Geskin V.M., Yakobson V.V., Charkin O.P. Russ. J. Inorg. Chem. 36:1991;1621.
21. Luna A., Mebel A.M., Morokuma K. J. Chem. Phys. 105:1996;3187.
22. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502. the values used here are taken from J. A. Pople, H.B. Schlegel, R. Krishnan, D.J. Defrees, J.S. Binkley, M.J. Frisch, R.A. Whiteside, R.F. Hout, W.J. Hehre, Int. J. Quantum Chem. Quantum Chem. Symp., vol. 15 (1981) p. 269; and R.F. Hout, B.A. Levi, W.J. Hehre, J. Comput. Chem., vol. 3 (1982) p. 234.
23. Schlegel H.B. J. Chem. Phys. 92:1988;3075.
24. Gonzalez C., Schlegel H.B. J. Phys. Chem. 90:1989;2154.
25. 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, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Gaussian, Inc., Pittsburgh, PA, 1995.
26. Kasai P.H. J. Am. Chem. Soc. 120:1998;7884.
27. Dorigo A., Schleyer P.v.R., Hobza P. J. Comp. Chem. 15:1994;322.
28. Sauer J., Ugliengo P., Garrone E., Saunders V.R. Chem. Rev. 94:1994;2095.
29. Woodin R.L., Beauchamp J.L. J. Am. Chem. Soc. 100:1978;501.