Mechanism of rearrangement of oxides of tertiary amines. Behavior of the molecular orbitals

Journal of Molecular Structure: THEOCHEM

Volumn 428, Issue 1-3, 1998, Pages 131-141

  Ramírez, Guillermo ^a   Rubio, Manuel F ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Ab initio and semiempirical calculations; Frontier molecular orbital, internal and external

Indexed keywords

EID: 0042352798     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00269-8     Document Type: Article

References (9)

1. G. Ramírez, M. Rubio, P. Ponce, R. Cetina, AFINIDAD, in press.
2. G. Ramírez, M. Rubio, Rev. Latinoamer. Quím. 25 (1996) 22.
3. S. Al-Kazzaz, S.Y. Hanna, A.H. Khuthier, J. Chem. Soc. Perkin Trans. II (1989) 1661.
4. A.H. Khuthier, K.Y. Al-Mallah, S.Y. Hanna, J. Chem. Soc. Perkin Trans. II (1987) 109.
5. A.H. Khuthier, K.Y. Al-Mallah, S.Y. Hanna, J. Chem. Soc. Perkin Trans. II (1986) 413.
6. M.J.S. Dewar, E.G. Zoebisch, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
7. J.J.P. Stewart, QCPE Program. Not. 455, Chemistry Department, Indiana University, Bloomington, IN, 1989.
8. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, chapter 6.
9. SPARTAN version 4.0.2, Wavefunction Inc., Irvine, CA, 1995.