Metal hydroxo clusters exist in a vast array of structural forms under aqueous conditions, and some of these clusters have recently been used in sustainable techniques for making metal oxide thin films. Understanding which clusters you have is therefore important to making high quality films. Determining which clusters are made from a new synthesis still relies heavily on the use of x-ray diffraction techniques. Identifying these clusters through vibrational and NMR spectroscopy is difficult due to the lack of knowledge about signature peaks for each cluster. However, vibrational spectroscopy and NMR would provide invaluable assistance for structural determination of metal hydroxo clusters if the peaks could be uniquely assigned to specific clusters. Computational programs have long had the ability to compute vibrational modes and NMR chemical shifts. However, analyzing these results to achieve full spectra is difficult due to the scaling that is required to correct the computational results. The vibrational modes and chemical shifts of several metal hydroxo clusters of the general form M13(OH)24(H2O)2415+  were computed and spectra were generated based on the computed results and experimental spectra. These calculations show a new way for computations to assist experimentalists in assigning peaks in vibrational and NMR spectra for compounds where very little is known about their spectroscopic properties.

Using QM computations to predict the vibrational and <sup>1</sup>H-NMR spectra of metal hydroxo clusters

248th National Meeting (2014)

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Using QM computations to predict the vibrational and 1H-NMR spectra of metal hydroxo clusters

Using QM computations to predict the vibrational and ¹H-NMR spectra of metal hydroxo clusters