Abstract
The gradient line reaction path of the gas phase ammonia addition to formaldehyde has been calculated by using the RHF/6-31G** and MP2(full)/6-311++G** methods and it has been shown that two successive transition state structures lie on the path.
References
1.
10.1070/MC1997v007n05ABEH000770_bib1
Jencks
Catalysis in Chemistry and Biochemistry,
1969
2.
10.1070/MC1997v007n05ABEH000770_bib2
Minkin
Quantum Chemistry of Organic Compounds. Mechanisms of Reactions,
1990
3.
B:urgi H.B., Dunitz J.D., Lehn J.M., Wipff G.
Tetrahedron,
1974
4.
Chang Y., Loew G.H.
Journal of the American Chemical Society,
1994
5.
Pardo L., Osman R., Weinstein H., Rabinowitz J.R.
Journal of the American Chemical Society,
1993
6.
Intermediates and Potential Energy Surfaces in Thermoneutral Carbonyl Addition-Elimination Reactions
Wilbur J.L., Brauman J.I.
Journal of the American Chemical Society,
1994
7.
Ventura O.N., CoitiñO E.L., Lledós A., Bertran J.
Journal of Computational Chemistry,
1992
8.
Scheiner S., Lipscomb W.N., Kleier D.A.
Journal of the American Chemical Society,
1976
9.
Yamataka H., Nagase S., Ando T., Hanafusa T.
Journal of the American Chemical Society,
1986
10.
Williams I.H.
Journal of the American Chemical Society,
1987
11.
Kozmutza C., Evleth E.M., Kapuy E.
Journal of Molecular Structure THEOCHEM,
1991
12.
Minyaev R.M.
International Journal of Quantum Chemistry,
1994
13.
10.1070/MC1997v007n05ABEH000770_bib13
Foresman
Exploring Chemistry with Electronic Structure Methods,
1996
14.
M. J. Frish, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople. Gaussian-94, Revision B.3, Gaussian, Inc., Pittsburg, 1995.