Benzamidinium d-glucuronate: Spectroscopic and structural elucidation

Benzamidinium d-glucuronate (1) crystallizes in the orthorhombic space group P212121 and exhibits a 3 D network with molecules linked by moderate intermolecular hydrogen bonds (HNH…O(solvent) 2.993 Å, HNH…OCO 2.894 Å, HNH…O(cycle) 2.844 Å, OH…NH2 2.931 Å, OH…O(solvent) 2.894, 2.924 and 2.715 Å (stronger)) with participation of cations, anions and solvent molecules. The IR-band assignment of carbohydrate moieties is elucidated by a comparison between the types and bond lengths of intermolecular interactions with participation of OH groups in d-glucuronate and linear polarized IR-(IR-LD) spectroscopic data. Experimental results are supported by theoretical ab initio calculations of benzamidinium cation and d-glucuronate anion.