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Bond activation by protonation in the gas phase

✍ Scribed by M. Alcamí; O. Mó; M. Yáñez; Jose-Luis M. Abboud; J. Elguero

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
549 KB
Volume
172
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structures of different fmt-row bases and their protonated species are compared using ab initio quantum-mechanical techniques at the 6-3 lG* and 6-3 1 +G (d, p) levels of accuracy. A topological analysis of the Laplacian of the electronic charge density offers quantitative information on bond activation upon protonation. We have shown that protonation can be accompanied by bond breaking in cases where the basic center is highly electronegative as in alcohols or fluoroalkanes. In bidentate bases, protonation produces opposite effects depending on the center which undergoes protonation.

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