Searching for the vibrational signatures of the Zn-Zn stretching mode in decamethyldizincocene (Zn2(η5-Cp*)2): The first organometallic compound with a metallic homonuclear Zn-Zn bond

Decamethyldizincocene (Zn2(η5-Cp*)2) is the first example of a stable organometallic compound with a homonuclear metal Zn-Zn bond. Although its structural properties have been characterized by X-ray diffraction and high-resolution mass spectroscopy, it has been suggested that its experimental infrared and Raman spectra might not be particularly useful in identifying the Zn-Zn stretch mode in Zn2(η5-Cp*)2. We have used density-functional theory (DFT) to calculate both an infrared (IR) and Raman spectra for Zn2(η5-Cp*)2. In particular, our results clearly identify a number of low frequency Raman active modes wherein Zn-Zn twist and stretch modes are clearly identifiable.