Reactions of Laser-Ablated Boron Atoms with HCN during Condensation in Argon. A Comparison of Matrix Infrared and DFT, CCSD(T), and CASSCF Frequencies of BNC, BCN, HBNC, and HBCN

Laser-ablated boron atoms ( 10 B, 11 B) have been reacted with hydrogen cyanide (HCN, H 13 CN, DCN) during condensation in excess argon at 6−7 K. The major products observed in the matrix infrared spectrum are BNC and BCN with minor products HBNC, HBCN, and HB(CN). Although DFT calculations predict product vibrational frequencies reasonably well, CCSD(T) and CASSCF calculations are superior in predicting both frequencies and intensities. In particular, CCSD(T) calculations by Martin and Taylor of anharmonic frequencies for BNC correctly predicted the strong Fermi resonance interaction observed in the matrix spectrum.