15min:
FTIR OBSERVATION AND DFT STUDY OF CoC3 TRAPPED IN SOLID Ar.

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

Fourier transform infrared (FTIR) and density functional theory (DFT) isotopic studies have been initiated on cobalt-carbon species and have resulted in the detection of linear CoC3. The CoC3 chain was produced by the dual laser ablation of carbon and cobalt rods, followed by trapping the products in solid Ar at sim10 K. FTIR measurements of 13C isotopic shifts are in good agreement with DFT predictions using both the BPW91 and B3LYP functionals with a 6-311+G(3 df ) basis set, confirming the assignment of the nu1( sigma) fundamental of linear CoC3 at 1918.2 cm-1.