Vibrational spectrum of cyclic TiC3 in solid Ar.

The Fourier transform infrared spectrum of TiC3 was observed by trapping the vapor produced during dual Nd:YAG laser ablation of Ti and C rods in solid Ar at approximately 9 K. Measurements of frequencies and 13C isotopic shifts have enabled the identification of the fanlike (C(2v)) isomer of TiC3 with fundamental vibrations nu3(a1) = 624.3 and nu5(b2) = 1484.2 cm(-1). A third fundamental nu4(b1) has been tentatively identified at 573.8 cm(-1). The results are in good agreement with the predictions of density functional theory calculations at the B3LYP6-311G(3df,3pd) level. The observed C(2v) structure and the observed nu3 metal-carbon stretching mode are also consistent with earlier results from photoelectron spectroscopy.