Department of Physics and Astronomy, Texas Christian University, Fort Worth, Texas 76129, USA.
J Chem Phys. 2011 Aug 7;135(5):054513. doi: 10.1063/1.3615827.
The linear MgC(3)(-) anion has been identified in the products from the dual Nd:YAG laser ablation of carbon and magnesium rods trapped in solid Ar at ∼12 K. Measurements of (13)C isotopic shifts confirm the identification of the ν(1)(σ) vibrational fundamental at 1797.5 cm(-1). A second fundamental ν(2)(σ) has been tentatively identified at 1190.1 cm(-1). The results are in good agreement with the predictions of density functional theory calculations using the B3LYP functional with the 6-311+G(d) basis set. This is the first optical detection of the linear isomer of MgC(3)(-).
在被捕获在约 12 K 的固态 Ar 中的碳棒和镁棒的双 Nd:YAG 激光烧蚀产物中，已鉴定出线性 MgC(3)(-)阴离子。(13)C 同位素位移的测量证实了ν(1)(σ)振动基频在 1797.5 cm(-1)处的识别。已暂定鉴定出第二个基频 ν(2)(σ)在 1190.1 cm(-1)处。结果与使用 B3LYP 函数和 6-311+G(d)基组的密度泛函理论计算的预测非常吻合。这是对 MgC(3)(-)线性异构体的首次光学检测。
