Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations

Journal of Molecular Structure: THEOCHEM

Volumn 391, Issue 1-2, 1997, Pages 125-130

  Heyd, Jochen ^a   Thiel, Walter ^a   Weber, Wolfgang ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Intrinsic reaction coordinate; Inversion barrier; Rotation barrier; Sulfonamide

Indexed keywords

EID: 0040687262     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04743-4     Document Type: Article

References (6)

1. M. Sabio, S. Topiol, J. Mol. Struct. (Theochem), 206 (1990) 335-357.
2. J. Elguero, P. Goya, I. Rozas, J. Catalán, J.L.G. de Paz, J. Mol. Struct. (Theochem), 184 (1989) 115-129.
3. J.B. Nicholas, R. Vance, E. Martin, B.J. Burke, A.J. Hopfinger, J. Phys. Chem., 95 (1991) 9803-9811.
4. R.D. Bindal, J.T. Gobai, J.A. Katzenellenbogen, J. Am. Chem. Soc., 112 (1990) 7861-7868.
5. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92/ DFT, Pittsburgh, PA, 1993.
6. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, in Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.