[Contribution to the theoretical study of chemical reactivity]
(1974) Societe Scientifique de Bruxelles. Annales. Sciences Mathematiques, Astronomiques et Physiques — Vol. 88, n° 1, p. 113-147 (1974)
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- Abstract
- 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.
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Louterman-Leloup, G., Leroy, G., Deschamps, J., & Metzger, J. (1974). [Contribution to the theoretical study of chemical reactivity]. Societe Scientifique de Bruxelles. Annales. Sciences Mathematiques, Astronomiques et Physiques, 88(1), 113-147. https://hdl.handle.net/2078.5/75145 (Original work published 1974)