Louterman-Leloup, G.
Leroy, Georges
[UCL]
Deschamps, J.
Metzger, J.
The following three approaches are used to theoretically analyze chemical reactivity: reactivity indices, correlation diagrams, potential energy surfaces. To illustrate these approaches the following two types of reaction have been considered: electrophile substitution in benzene derivatives and cycloaddition of ethylene on butadiene. Corresponding calculations have been carried using the CNDO method and the ab initio Roothaan method.
| Bibliographic reference |
Louterman-Leloup, G. ; Leroy, Georges ; Deschamps, J. ; Metzger, J.. [Contribution to the theoretical study of chemical reactivity]. In: Societe Scientifique de Bruxelles. Annales. Sciences Mathematiques, Astronomiques et Physiques, Vol. 88, no. 1, p. 113-147 (1974) |
| Permanent URL |
http://hdl.handle.net/2078.1/66763 |
