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

• Autorzy: Chojnacki H.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

double proton transfer; benzoic acid; o-chlorobenzoic acid

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 2-3
• Strony: 295--300
• Opis fizyczny: Bibliogr. 33 poz., rys.

Twórcy

autor

Chojnacki H.

• Institute of Physical and Theoretical Chemistry, I-30, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland,

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