Abstract
The proton potential functions of Schiff base – formic acid complexes were calculated in the ab-initio scheme with STO-3G and 4-31G basis sets without and with the inclusion of a perturbing charge. The comparison of the curves with the retinal Schiff base and allylimine obtained by using the short base encouraged further calculations with the longer base on the truncated system only. The curve obtained with the 4-31G set on the allylimine – formic acid complex is of a double minimum type with the deeper well still at the formyl oxygen. Inclusion of a perturbing negative charge near the hydrogen bond reverses the depth of the wells making the N-protonated form more stable.
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