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 language | English |
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Pages (from-to) | 80-81 |
Number of pages | 2 |
Journal | Chemical Communications |
Issue number | 2 |
DOIs | |
State | Published - 1991 |