Metal monoisocyanates (MNCO) are the simplest molecules containing a metal atom bonded to carbon, nitrogen, and oxygen. Unfortunately, few have been investigated either experimentally or computationally. Experimentally, CaNCO has been the subject of a single study: low-resolution laser excitation spectroscopy using a Broida-type oven for molecular synthesis. This work suggested that CaNCO is linear in its ground and lowest excited electronic states; however, this could not be confirmed. In addition, there is uncertainty as to whether the lowest energy isomer has the metal bonded to nitrogen (CaNCO) or to oxygen (CaOCN). To further investigate these fundamental structure and bonding questions we have initiated a study of CaNCO using our laser ablation/molecule jet spectrometer system. No metal monoisocyanate has been previously synthesized in the gas phase using laser ablation. We have successfully produced CaNCO by this method using HNCO as the reactant gas. The resulting low-resolution laser excitation spectra of the A – X and B – X transitions exhibit a much narrower appearance than the Broida-oven work due to the significantly lower rotational temperature of the molecules in the jet. Our next step will be to record rotationally resolved spectra of the A – X and B – X transitions using high-resolution laser excitation spectroscopy.

Laser ablation/molecular jet laser excitation spectroscopy of CaNCO

255th National Meeting (2018)

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