Isotopic Study of New Fundamentals and Combination Bands of Linear C5, C7, and C9 in Solid Ar
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- 作者：Eric Gonzalez ; C. M. L. Rittby ; W. R. M. Graham
- 刊名：Journal of Physical Chemistry A
- 出版年：2011
- 出版时间：March 31, 2011
- 年：2011
- 卷：115
- 期：12
- 页码：2533-2539
- 全文大小：861K
- 年卷期：v.115,no.12(March 31, 2011)
- ISSN：1520-5215
文摘
A high yield of carbon chains has been produced by the laser ablation of carbon rods having 13C enrichment. FTIR spectroscopy of these molecules trapped in solid Ar has resulted in the identification of two new combination bands for linear C5 and C9. The (谓1 + 谓4) combination band of linear C5 has been observed at 3388.8 cm鈭?, and comparison of 13C isotopic shift measurements with the predictions of density functional theory calculations (DFT) at the B3LYP/cc-pVDZ level makes possible the assignment of the 谓1(蟽g+) stretching fundamental at 1946 cm鈭?. Similarly, the observation of the (谓2 + 谓7) combination band of linear C9 at 3471.8 cm鈭? enables the assignment of the 谓2(蟽g+) stretching fundamental at 1871 cm鈭?. The third and weakest of the infrared stretching fundamentals of linear C7, the 谓6(蟽u+) fundamental at 1100.1 cm鈭?, has also been assigned.