Advertisement

Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide

  • J. P. SantosEmail author
  • M. L. Costa
  • R. I. Olariu
  • F. Parente
Molecular Physics and Chemical Physics

Abstract.

Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.

PACS.

31.15.Ar Ab initio calculations 33.15.Bh General molecular conformation and symmetry; stereochemistry 33.15.Dj Interatomic distances and angles 33.15.Ry Ionization potentials, electron affinities, molecular core binding energy 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. R. Kewley, K.V.L.N. Sastry, M. Winnewisser, J. Mol. Spectrosc. 12, 387 (1964) CrossRefADSGoogle Scholar
  2. W.M. Salathiel et al., J. Chem. Phys. 44, 1288 (1966) CrossRefADSGoogle Scholar
  3. D.W.W. Anderson, D.W.H. Rankin, A. Robertson, J. Mol. Spectrosc. 14, 385 (1972) Google Scholar
  4. J. Bendtsen, M. Winnewisser, Chem. Phys. Lett. 33, 141 (1975) CrossRefADSGoogle Scholar
  5. B.P. Winnewisser, J. Mol. Struct. 82, 220 (1980) ADSGoogle Scholar
  6. H. Bock, R. Dammel, J. Am. Chem. Soc. 110, 5261 (1988) CrossRefGoogle Scholar
  7. A. Gatial, P. Klaboe, C.J. Nielsen, H. Priebe, J. Mol. Struct. (Theochem) 200, 443, 1989. Google Scholar
  8. J. Bendtsen, F.M. Nicolaides, J. Mol. Spectrosc. 145, 123 (1991) CrossRefADSGoogle Scholar
  9. A. Sevin, J.P.l. Roux, B. Bigot, A. Devaquet, Chem. Phys. 45, 305 (1980) CrossRefADSGoogle Scholar
  10. D.J. DeFrees, G.H. Lowe, A.D. McLean, Astrophys. J. 254, 405 (1982) CrossRefADSGoogle Scholar
  11. J. Murgich, J. Chem. Phys. 87, 3580 (1987) CrossRefADSGoogle Scholar
  12. M.L. Costa, B.J.C. Cabral, M.A.A. Ferreira, J. Mol. Struct. 220, 315 (1990) CrossRefADSGoogle Scholar
  13. M.L. Costa, B.J.C. Cabral, M.A.A. Ferreira, J. Mol. Struct. 249, 181 (1991) CrossRefADSGoogle Scholar
  14. B.J.C. Cabral, M.L. Costa, M.A.A. Ferreira, J. Mol. Struct. (Theochem) 281, 185 (1993) CrossRefGoogle Scholar
  15. B.J.C. Cabral, M.L. Costa, M.A.A. Ferreira, J. Mol. Struct. (Theochem), 339 143 (1995) Google Scholar
  16. B.J.C. Cabral, M.L. Costa, J. Mol. Struct. (Theochem) 343, 31 (1995) CrossRefGoogle Scholar
  17. M. Tokumoto, Y. Tanaka, N. Kinoshita, S. Ishibashi, H. Ihara, J. Chem. Phys. Sol. 54, 1667 (1994) CrossRefADSGoogle Scholar
  18. M.A. Bohn, Thermochim. Acta 337, 121 (1999) CrossRefGoogle Scholar
  19. B.M. Jonsson, K. Hakanson, A. Lijlas, FEBS Lett. 322, 186 (1993) CrossRefGoogle Scholar
  20. R. Ishihara, H. Kanoh, O. Sugiura, M. Matsumura, Jpn J. Appl. Phys. 31, L74 (1992) Google Scholar
  21. Y. Bu, J.C.S. Chu, M.C. Lin, Surf. Sci. Lett. 264, L151 (1992) Google Scholar
  22. B.J.C. Cabral, M.L. Costa, J. Mol. Struct. (Theochem) 469, 55 (1999) CrossRefGoogle Scholar
  23. J.P. Santos, M.L. Costa, F. Parente, J. Mol. Struct. (Theochem) 639, 109 (2003) CrossRefGoogle Scholar
  24. R. Karpukiene, P. Bogdanovich, A. Udris, J. Phys. B 37, 2067 (2004) CrossRefADSGoogle Scholar
  25. J.M. Dyke, G. Levita, A. Morris, J.S. Ogden, A.A. Dias, M. Algarra, J.P. Santos, M.L. Costa, P. Rodrigues, M.T. Barros, J. Phys. Chem. A 108, 5299 (2004) CrossRefGoogle Scholar
  26. E.F.V. Scriven, Azides and Nitrenes: Reactivity and Utility (Academic Press, 1984) Google Scholar
  27. P.A.S. Smith, The chemistry of open-chain organic nitrogen compounds (W. A. Benjamin, New York, 1965), Vol. 1 Google Scholar
  28. C. Gauthier, Y. Ramondenc, G. Plé, Tetrahedron 57, 7513 (2001) CrossRefGoogle Scholar
  29. O.P. Korobeinicheva, L.V. Kuibidaa, E.N. Volkova, A.G. Shmakov, Comb. Flame 129, 136 (2002) CrossRefGoogle Scholar
  30. M. Badri, H.M. Mooney, Geophysics 52, 772 (1987) CrossRefADSGoogle Scholar
  31. H. Ban, A. Tanaka, Y. Kawai, K. Deguchi, Jpn J. Appl. Phys. 28, L1863 (1989) Google Scholar
  32. M. Tokumoto, Y. Tanaka, N. Kinoshita, T. Kinoshita, S. Ishibashi, H. Ihara, J. Chem. Phys. Sol. 54, 1667 (1993) CrossRefADSGoogle Scholar
  33. G. Williams, C. D'Silva, Sens. Actuators B: Chem. 30, 151 (1996) CrossRefGoogle Scholar
  34. S.T. Abu-Orabi, Molecules 7, 302 (2002) CrossRefGoogle Scholar
  35. A.R. Katritzky, Y. Zhang, S.K. Singh, P.J. Steelb, Arkivoc 47 (2003) Google Scholar
  36. P.L.D. van Maarseveen et al., Adv. Synth. Catal. 347, 811 (2005) CrossRefGoogle Scholar
  37. J.A. Prescher, C.R. Bertozzi, Nature Chem. Biol. 1, 13 (2005) CrossRefGoogle Scholar
  38. R.E. Continetti, D.R. Cyr, D.L. Osborn, D.J. Leahy, D.M. Neumark, J. Chem. Phys. 99, 2616 (1993) CrossRefADSGoogle Scholar
  39. M.F. Budyka, T.S. Zyubina, J. Mol. Struct. (Theochem) 419, 191 (1997) CrossRefGoogle Scholar
  40. W.J. Hehre, L. Random, P.V.R. Schleyer, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986) Google Scholar
  41. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988) CrossRefADSGoogle Scholar
  42. A.D. Becke, Phys. Rev. A 38, 3098 (1988) CrossRefADSGoogle Scholar
  43. A.D. Becke, J. Chem. Phys. 98, 1372 (1993) CrossRefADSGoogle Scholar
  44. J. Cizek, Adv. Chem. Phys., 14 35 (1969) Google Scholar
  45. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.J.A. Montgomery, 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), 2001 Google Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Authors and Affiliations

  • J. P. Santos
    • 1
    Email author
  • M. L. Costa
    • 2
  • R. I. Olariu
    • 3
  • F. Parente
    • 1
  1. 1.Departamento de Física, Faculdade de Ciências e TecnologiaUniversidade Nova de Lisboa, Monte de Caparica, 2825-114 Caparica, Portugal and Centro de Física Atómica da Universidade de LisboaLisboaPortugal
  2. 2.CEFITEC, Faculdade de Ciências e Tecnologia, Monte de CaparicaCaparicaPortugal
  3. 3.Department of Analytical ChemistryFaculty of Chemistry, Al. I. Cuza University of IasiIasiRomania

Personalised recommendations