Metal monoisocyanates (MNCO) and their isomers are the simplest metal molecules containing nitrogen, carbon, and oxygen. These species are of fundamental interest because six M-ligand isomers (linear and bent geometries) are possible (more if metal insertion products are considered.) However, unlike metal monocyanides and monohalides, experimental and computational studies of metal monoisocyanate species are extremely limited. Therefore, we have initiated a computational study of the isomers of aluminum monisocyanate. Using DFT and CCSD methods, we have calculated the energies of the linear and bent M-ligand isomers as well as several metal insertion products. For both methods, linear AlNCO was found to be the lowest energy isomer. Relative energies of the other isomers, geometric parameters, vibrational frequencies, dipole moments, QTAIM charges, and other molecular properties have been calculated. Rotational constants determined in this study will assist eventual experimental microwave spectroscopic studies of AlNCO.

Computational study of aluminum monoisocyanate isomers

255th National Meeting (2018)

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