Abstract
A new salt of betaine, betainium triiodide, (BetH)(I3), was synthesized and characterized using structural analysis and infrared spectroscopy. It crystallizes in the monoclinic space group C2/m with the asymmetric part containing half of the formula unit. The structure determination revealed that the betainium cation forms an (A+···A+) type centrosymmetric betainium···betainium dimeric cation with an O···O distance of 2.662(6) Å. The presence of the triiodide anion in the structure provides semiconductor properties of the resulting crystal. The bandgap for (BetH)(I3) was calculated from the electronic structure based on the crystal structure and measured from the diffuse reflectance spectrum. The results are compared with two previously known structurally characterized salts of amino acids that also contain the triiodide anion: (l-AlaH···l-Ala)(I3) and (GlyH)(I3). Thermal properties of the crystal were studied by TG and DSC methods.
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