The infrared spectrum and structure of crystalline barium formate

The absorption of polarized infrared radiation by single crystals of barium formate has been recorded between 4000 and 500 cm⁻¹. Factor group splitting has been observed for molecular modes and for some of the overtones and combinations. Lattice mode frequencies are inferred from combinations with molecular modes. The infrared spectrum of polycrystalline lead and sodium formate, and of aqueous barium formate has been similarly recorded and compared with that of crystalline barium formate. The nuclear magnetic resonance spectrum of barium formate has been recorded, and a discrepancy between the theoretical and experimental second moment indicates that a previously proposed crystal structure is incorrect. However, an X-ray and infrared study of a single crystal confirm that the factor group of barium formate is P2₁2₁2₁ and that there is no degradation of the crystal symmetry due to a possible distortion of the C-H bond of the formate ion. It is concluded that the coordinates of the carbon and oxygen atoms are incorrect in the original crystal structure determination. The nuclear magnetic resonance spectrum of lead formate also indicates that the crystal structure of this compound is in error, but no attempt is made to elucidate the correct structure.Science, Faculty ofChemistry, Department ofGraduat