Isotopic Study of New Fundamentals and Combination Bands of Linear C5, C7, and C9 in Solid Ar

Abstract

A high yield of carbon chains has been produced by the laser ablation of carbon rods having (13)C enrichment. FTIR spectroscopy of these molecules trapped in solid Ar has resulted in the identification of two new combination bands for linear C(5) and C(9). The (ν(1) + ν(4)) combination band of linear C(5) has been observed at 3388.8 cm(-1), and comparison of (13)C isotopic shift measurements with the predictions of density functional theory calculations (DFT) at the B3LYP/cc-pVDZ level makes possible the assignment of the ν(1)(σ(g)(+)) stretching fundamental at 1946 cm(-1). Similarly, the observation of the (ν(2) + ν(7)) combination band of linear C(9) at 3471.8 cm(-1) enables the assignment of the ν(2)(σ(g)(+)) stretching fundamental at 1871 cm(-1). The third and weakest of the infrared stretching fundamentals of linear C(7), the ν(6)(σ(u)(+)) fundamental at 1100.1 cm(-1), has also been assigned.