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The binding mechanism between boron and polyol molecules was investigated by using Nuclear Magnetic Resonance (B-NMR), Electrospray Ionization Time-of-Flight Mass Spectrometry (ESI-TOF-MS) and computational chemistry. The results of B-NMR and ESI-TOF-MS showed that N-methyl-D-glucamine (NMG) and boron mainly forms the 2:1 complex. On the other hand, the 3-amino-1,2-propanediol (APD) boron complex was not observed under the condition when the equivalent amount of APD was added to the boron solution. The peak of the APD-boron complex in the B-NMR measurement was observed under the concentration condition of excess APD to boron. We investigated the structural features of polyol-boron complexes by using computational chemistry, and it was found that the distortion of the dihedral angles of the bis-1,2-diol in the polyol molecules significantly affected the ability to capture boron.

Essential Structural Factors of Bis-1,2-diol in Polyol Molecules for Capturing Boron