The formamidine-formic acid dimer: A theoretical examination of its equilibrium structure and of the double-proton-transfer process

Israel Agranat*, Noel V. Riggs, Leo Radom

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C1 symmetry and that double-proton transfer takes place via an ion-pair structure of C2v symmetry in a stepwise process.

Original languageEnglish
Pages (from-to)80-81
Number of pages2
JournalChemical Communications
Issue number2
DOIs
StatePublished - 1991

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