The intrinsic basicity of urea. An experimental (FT ICR) and theoretical (G2) study

Journal of Molecular Structure: THEOCHEM

Volumn 371, Issue 1-3 SPEC. ISS., 1996, Pages 21-29

  Notario, Rafael ^a   Castaño, Obis ^b   Herreros, Marta ^a   Abboud, José Luis M ^a  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b UNIVERSITY OF ALCALÁ   (Spain)

Author keywords

Ab initio; FT ICR; Intrinsic basicity; Stability; Structure

Indexed keywords

EID: 0002486506     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04636-2     Document Type: Article

References (40)

1. A. Hernández-Laguna, J.-L.M. Abboud, H. Homan, C. López-Mardomingo, R. Notario, Z. Cruz-Rodriguez, M.D. Haro-Ruiz and V. Botella, J. Phys Chem., 99 (1995) 9087.
2. A. Hernández-Laguna, J.-L.M. Abboud, R. Notario, H. Homan and Y.G. Smeyers, J. Am. Chem. Soc., 115 (1993) 1450.
3. M.C. Bordejé, O. Mó, M. Yáñez, M. Herreros and J.-L.M. Abboud, J. Am. Chem. Soc., 115 (1993) 7389.
4. J.-L.M. Abboud, T. Cahada, H. Homan, R. Notario, C. Cariviela, M.D. Diaz de Villegas, O. Mó and M. Yáñez, J. Am. Chem. Soc., 114 (1992) 4725.
5. L. Stryer, Bioquimica, 3rd edn., Vol. 1, Reverté, S.A., Barcelona, 1990, p. 506 [Trans. of: Biochemistry, 3rd edn., W.H. Freeman, New York, 1988].
6. L. Stryer, Bioquimica, 3rd edn., Vol. 1, Reverté, S.A., Barcelona, 1990, p. 506 [Trans. of: Biochemistry, 3rd edn., W.H. Freeman, New York, 1988].
7. S.L. Miller and L.E. Orgel, The Origins of Life on the Earth, Prentice-Hall, Englewood Cliffs, NJ, 1974.
8. D.A. Dixon and N. Matsuzawa, J. Phys. Chem., 98 (1994) 3967.
9. G. Rasul, G.K.S. Prakash and G.A. Olba, J. Org. Chem., 59 (1994) 2552.
10. M.T. Bowers (Ed.), Gas Phase Ion Chemistry, Vols. 1 and 2, Academic Press, New York, 1979;
11. Vol. 3, 1984.
12. A.T. Lehman and M.M. Bursey, Ion Cyclotron Resonance Spectrometry, John Wiley, New York, 1976.
13. M.V. Buchanan (Ed.), Fourier Transform Mass Spectrometry. Evolution, Innovation and Application, ACS Symposium Series 359, American Chemical Society, Washington DC, 1987.
14. J.-L. M. Abboud, M. Herreros, R. Notario, M. Essefar, O. Mó and M. Yáñez, J. Am. Chem. Soc., in press.
15. S.G. Lias, J.F. Liebman and R.D. Levin, J. Phys. Chem. Ref. Data, 13 (1984) 695.
16. J.E. Szulejko and T.B. McMahon, J. Am. Chem. Soc., 115 (1993) 7839.
17. L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys., 94 (1991) 7221.
18. L.A. Curtiss, J.E. Carpenter, K. Raghavachari and J.A. Pople, J. Chem. Phys., 96 (1992) 9030.
19. GAUSSIAN 94, Rev. B.3 computer program, M.J. Frisch, C.W. Trucks, H.B. Schlegel, D.M.W. Cill, 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, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andrés, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. González and J.A. Pople, Gaussian Inc., Pittsburgh, PA, 1995.
20. W.J. Hehre, L. Radom, J.A. Pople and P. von R. Schleyer, Ab Initio Molecular Orbital Theory, John Wiley, New York, 1987.
21. B.J. Smith and L. Radom, J. Am. Chem. Soc., 115 (1993) 4885.
22. L.A. Curtiss, K. Raghavachari and J.A. Pople, J. Chem. Phys., 98 (1993) 1293.
23. L.A. Curtiss, K. Raghavachari and J.A. Pople, J. Chem. Phys., 103 (1995) 4192.
24. J.A. Pople, A.P. Scott, M.W Wong and L. Radom, Israel J. Chem., 33 (1993) 345.
25. M. Kontoyianni and J.P. Bowen, J. Comput. Chem., 12 (1992) 657.
26. A. Gobbi and G. Frenking, J. Am. Chem. Soc., 115 (1993) 2362.
27. G. N. Lewis and M. Randall, Thermodynamics, 2nd edn., McGraw-Hill, New York, 1961, Chapter 21.
28. S.G. Lias, J.F. Liebman, R.D. Levin, S.A. Kafafi and S.E. Stein, NIST Standard Reference Database, Computerized version 2.02, 1994.
29. X. Li, S.J. Stothesbury and U.A. Jayasooriya, Spectrochim. Acta, Part A, 43 (1987) 1595.
30. S.T. King, Spectrochim. Acta, Part A, 28 (1972) 165.
31. J.E. Worsham, Jr., H.A. Levy, S.W. Peterson, Acta Crystallogr., 10 (1957) 319.
32. A.W. Pryor and P.L. Sanger, Acta Crystallogr., A26 (1970) 543.
33. H. Guth, G. Heger, S. Klein, W. Treutmann and C. Scheringer, Z. Kristallogr., 153 (1980) 237.
34. A. Vijay and D.N. Sathyanarayana, J. Mol. Struct., 295 (1993) 245.
35. R.D. Brown, P.D. Godfrey and J. Storey, J. Mol. Spectrosc., 58 (1975) 445.
36. S. Harkema and D. Feil, Acta Crystallogr., B25 (1969) 589.
37. J.E. Worsham, Jr. and W.R. Busing, Acta Crystallogr., B25 (1969) 572.
38. K.B. Wiberg, C.M. Hadad, P.R. Rablen and J. Cioslowski, J. Am. Chem. Soc., 114 (1992) 8644.
39. M.W. Wong and K.B. Wiberg, J. Phys. Chem., 96 (1992) 668.
40. H. Homan, M. Herreros, R. Notario, J.-L.M. Abboud, M. Essefar, O. Mó, M. Yáñez, C. Foces-Foces, A. Ramos-Gallardo, M. Martinez-Ripoll, A. Vegas, M.T. Molina, J. Casanovas, P. Jim énez, M. V. Roux and C. Turrión, submitted for publication.