Metal monoisothiocyanates (MNCS) are the simplest metal molecules containing nitrogen, carbon, and sulfur. Experimental and computational studies of these fundamental species are extremely limited. Therefore, we have initiated a computational study of the isomers of aluminum monoisothiocyanate. Using DFT with the B3LYP functional and several basis sets, we have investigated linear and bent M-ligand isomers, as well as several metal insertion products. For all basis sets, the linear AlNCS isomer is the lowest in energy. In comparison to their oxygen analogs, the linear AlNCO isomer was similarly found to have the lowest energy of the aluminum monoisocyanates. However, the energy ordering of the remaining isomers of aluminum monoisothiocyanates differs from that of the monoisocyanates. These differences will be examined in terms of the bonding properties of these species.

DFT study of aluminum monoisothiocyanate isomers

ACS Spring Meeting 2021

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