Abstract
The systems formate-imidazole (A) and formate-imidazole-acrylic acid (B) have been studied in connection with the role of imidazole in biochemical proton transfer. At variance with previous studies, this work has been carried out with the experimental lengths of the H bonds, and attention has been focussed on the in situ hybrid AOs of the various atoms as they appear in the various canonical orbitals obtained from STO-3G computations, and on their possible significance for the stability of the double H-bridge of system B. A discussion mainly referring to the form of B representing the intermediate for concerted proton transfer is given. Hybridisation appears to play an important role, but is not associated with covalent bond formation, and could be associated to through-space interactions within the imidazole ring.
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