Infrared and Raman spectra and the vibrational assignment of hexamethylenetetraminehyphen;h12and hyphen;d12

摘要

The infrared spectra of polycrystalline hexamethylenetetraminehyphen;h12and hyphen;d12(HMThyphen;h12and HMThyphen;d12) at 300 and 100deg;K, and the Raman spectra of polycrystals, single crystals, and saturated aqueous solutions of HMThyphen;h12and HMThyphen;d12at 300deg;K, have been recorded. The infrared spectra and the Raman spectra of the single crystals yielded an unambiguous assignment of most of the zero wave vector fundamental vibrations in the solid. Product rule and normal coordinate calculations verified the mutual compatibility of the assignments for the two isotopic molecules, and gave a detailed description of the vibrational modes. The spectra of HMThyphen;h12and their assignment differ slightly from those of previous authors, while the spectra of HMThyphen;d12have not been reported previously. The onlyF1mode whose frequency is well established is ngr;16, at 378 cmminus;1in HMThyphen;h12and 315 cmminus;1in HMThyphen;d12. The longitudinal and transverse components of several of the infraredhyphen;activeF2modes have been unambiguously assigned in the Raman spectra.