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2 Polish Journal of Chemistry

2 Chojnacki H.

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Quantum Chemical Studies on the Double Proton Transfer in Benzoic and o-Chlorobenzoic Acid Dimers

Chojnacki H.

Polish Journal of Chemistry

2002

Vol. 76 / nr 2-3

295-300

The double proton transfer process has been studied for the benzoic (BAC) and o-chlorobenzoic acid (o-Cl-BAC) dimers in the gaseous state and for crystalline form at the non-empirical level. The correlation energy corrections have been taken into account at the MP2 level and zero-point energy as well as crystal field effects were considered. The results of calculations enable a reasonable interpretation of low potential barriers observed by NMR for some molecular crystals involving carboxylic dimers. The role of substituents and a possible mechanism of the double proton transfer are considered.

Quantum chemical studies of the double proton transfer in oxalic acid dimer

Chojnacki H.

Polish Journal of Chemistry

1998

Vol. 72, nr 2

421-425

The double proton transfer process has been studied for the oxalic acid dimer in the gaseous state and for crystalline form at the non-empirical level. The correlation energy corrections have been taken into account at the MP2 level as well as crystal field effects were considered. The results of our calculations enable a reasonable interpretation of low potential barriers, observed in NMR experimental studies of some molecular crystals involving carboxylic dimers. The possible mechanisms of the double proton transfer are considered.