15min:

SARAH A. BATES, C. M. L. RITTBY AND W. R. M. GRAHAM, Department of Physics and Astronomy, Texas Christian University, Fort Worth, TX 76129.

We report here the first results from Fourier transform infrared (FTIR) and density functional theory (DFT) studies that have been initiated on the structures and vibrational fundamentals of transition metal-carbon clusters, including chromium-carbon (Cr_nC_m) species. CrC₃ has been produced by ablating carbon and chromium rods with a Nd:YAG laser and trapping the products in solid Ar at 10 K. Earlier gas phase work using photoelectron spectroscopy and DFT calculations had given evidence of both C _2v (fan-shaped) and linear isomers for CrC₃. In the present work, extensive FTIR measurements of vibrational frequencies and ¹³C isotopic shifts measurements compared with the predictions of DFT calculations at the B3LYP/6-311G+(3 df ) level confirm the assignment of the ₁( ) fundamental of the linear isomer of CrC₃ at 1789.5 cm^-1.