Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate

Journal of Molecular Structure: THEOCHEM

Volumn 469, Issue 1-3, 1999, Pages 55-61

  Costa Cabral, B J ^a,b   Costa, M L ^c  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF LISBON   (Portugal)

^c UNIVERSIDADE NOVA DE LISBOA   (Portugal)

Author keywords

Ab initio calculations; Density functional theory; Ethyl azidoacetate

Indexed keywords

ACETIC ACID DERIVATIVE; ACETIC ACID ETHYL ESTER; AZIDE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CONTROLLED STUDY; CORRELATION FUNCTION; ENERGY; IONIZATION; THEORY; ULTRAVIOLET SPECTROSCOPY; VIBRATION;

EID: 0033199792     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00566-1     Document Type: Article

References (16)

1. B.M. Jönsson, K. Hakanson, A. Liljas, FEES Lett. 332 (1993) 186.
2. M. Tokumoto, Y. Tanaka, N. Kinoshita, S. Ishibashi, H. Ihara, J. Chem. Phys. Sol. 54 (1994) 1667.
3. B.J. Costa Cabral, M.L. Costa, M.A. Almoster Ferreira, J. Mol. Struct. (Theochem) 281 (1993) 185.
4. B.J. Costa Cabral, M.L. Costa, J. Mol. Struct. (Theochem) 343 (1995) 31.
5. B.J. Costa Cabral, M.L. Costa, J. Mol. Struct. (Theochem) 339 (1995) 143.
6. M.L. Costa, B.J. Costa Cabral, M.A. Almoster Ferreira, J. Mol. Struct. 249 (1991) 181.
7. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
8. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
9. A.D. Becke, J. Chem. Phys. 98 (1993) 1372.
10. 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. Peterson, 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. Repogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFreees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Gaussian Inc., Pittsburgh, PA.
11. D.W.W. Anderson, D.W.H. Rankin, A. Robertson, J. Mol. Struct. 14 (1972) 385.
12. R.K. Kakar. C. Richard Quade, W. Lwowski, R.E. Wilde, J. Chem. Phys. 72 (1980) 4123.
13. C.J. Nielsen, C.E. Sjogren, J. Mol. Struct. (Theochem) 150 (1987) 361.
14. T. Nakagawa, S. Kondo, S. Saeki, J. Chem. Phys. 76 (1982) 3860.
15. M.E. Jacox, D.E. Milligan, J. Mol. Spectrosc. 56 (1975) 333.
16. L.A. Curtiss, K. Raghavachari, P.C. Redfern, J.A. Pople, Chem. Phys. Lett. 270 (1997) 419.