Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 43, Pages 22823-22831Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp304972u
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Funding
- Bulgarian National Science Fund [DO02-184/08, DCVP 02/2)]
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We report a combined computational and experimental IR study of polycarbonyl species on Ni-MOR zeolite formed after adsorption of (CO)-C-12-O-16/(CO)-C-13-O-18 isotopic mixtures, which allowed us to suggest a justified assignment of the vibrational bands in the complex IR spectra. For identification of all individual IR bands of the polycarbonyl complexes containing either the same or mixed isotopic probe molecules, we modeled the corresponding species with density functional method. In order to provide reliable computed values for comparison with experimentally measured vibrational frequencies of CO in the complexes, we combined periodic density functional calculations (with gradient corrected exchange-correlation functional) with isolated cluster calculations using hybrid functional. In this way, we confirm that the Ni+ cations in this zeolite material are able to form di- and tricarbonyl complexes and thus feature high coordinative unsaturation as suggested earlier.
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