The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules

Abstract A comparison between ab initio and CNDO/2 methods is made both in the electrostatic and in the SCF approximation, in order to obtain a description of the protonation process of organic cycles. From the electrostatic CNDO results it is possible to get a sufficiently reliable picture of the whole protonation process.

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