Identification of Global Minimum of HNBeCO Complex

Multiple bonding has always excited chemists. Recently, triple bonding between beryllium and N atoms in the HNBeCO complex has been reported based on experimental infrared spectroscopy and theoretical calculations. However, the present work reports a different structure based on a detailed potential energy surface scan. The global minimum geometry features only a weak partial Be-N double bond. The global minimum geometry lies very deep in the potential energy surface with respect to the reported one. Isomerization kinetics reveals that the reported structure has to overcome a very small barrier (5.4 kcal/mol) to isomerize to the global one. Although the previously reported structure is a real minimum, the present study identifies a much lower energy structure. A re-examination of the experimental spectra might show that the global minimum has also been observed.