Add time:08/05/2019         Source:sciencedirect.com

Infra-red spectra in the CD2 bending vibration region (1080–1100 cm−1) have been analysed for mixtures of deuterated and hydrogenated hexatriacontane. The i.r. data analyses are based on lattice dynamical calculations of guest deuterated molecules in the host n-C36H74 and infrared intensities calculated using the electro-optical parameter method. The calculated band profiles as a function of the deuterated molecule concentration compare favourably to experimental spectra taken at 80K. The high resolution, low temperature spectra reveal features heretofore only observed at much higher concentrations of deuterated species. Self deconvolution procedures were used to further resolve the spectra. Excellent agreement was found between calculated and experimental ratios of the i.r. intensity of certain dimer arrangements to that of singlet molecules. This intensity ratio was found to be a better measure of deuterated species concentration than the halfwidth of the CD2 bending vibration band that had been previously used.

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