Low Energy Isomers and Infrared Spectra Simulations of CHN, CHN, and CHN and Related Ions.

The relative stability of pyrrole derivatives were investigated by applying a global minimum (GM) search for the low-lying energy structures of CHN ( = 3-5) clusters at neutral, anionic, and cationic states. Several low-energy structures, previously not reported, were identified. The present results reveal a preference for cyclic and conjugated systems for the CHN and CHN compounds.