Fourier transform infrared isotopic study of ZnC3: Identification of the ν1(a′) mode

Abstract

An isomer of ZnC(3) with bent structure in its (1)A(') electronic state has been detected in the products from the dual laser ablation of carbon and zinc rods that were trapped in solid Ar at ~12 K. Measurements of (13)C isotopic shifts have enabled the identification of the ν(1)(a(')) asymmetric carbon stretching fundamental at 1858.9 cm(-1). The experimental results are in good agreement with the predictions of DFT-B3LYP/6-311G(d) calculations that indicate a singlet bent isomer ground state structure with triplet linear and singlet cyclic isomers lying slightly higher in energy. This is the first optical detection of any isomer of ZnC(3).

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

“…On the other hand, in the case of magnesium tricarbide a theoretical study 36 predicts a rhombic ground state, with an open-chain isomer lying slightly higher in energy. Experimental and theoretical studies [37][38][39][40][41][42][43][44][45][46] have also been reported for first-row transition metal tricarbides, such as C 3 Sc, C 3 Ti, C 3 Cr, C 3 Mn, C 3 Fe, C 3 Co, C 3 Cu, and C 3 Zn.…”