A new series of neutral noble gas inserted compounds involving halocarbenes, mainly, FNgCX (Ng = Kr, and Xe; X = F, Cl, Br, and I) has been predicted through various ab initio quantum chemical techniques such as MP2, DFT, CCSD(T) and MRCI. The structure, stabilities, charge distribution, harmonic vibrational frequencies and topological properties of these compounds have been investigated. It is found that the predicted species are energetically stable with respect to all the plausible 2–body and 3–body dissociation pathways, with the exception of the 2–body channel that leads to the global minimum products (FCX + Ng). Despite this, existence of finite barrier heights indicates that these compounds are kinetically stable with respect to global minimum products. The computational results indicate that it might be possible to prepare and characterize the most stable singlet state of FNgCX molecules under cryogenic conditions through suitable experimental technique(s).

中文翻译：

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惰性气体插入卤代烃的理论预测：FNgCX（Ng = Kr和Xe； X = F，Cl，Br和I）

通过各种从头算可以预测到一系列新的涉及卤代烃的中性稀有气体插入化合物，主要是FNgCX（Ng = Kr和Xe； X = F，Cl，Br和I）量子化学技术，例如MP2，DFT，CCSD（T）和MRCI。研究了这些化合物的结构，稳定性，电荷分布，谐波振动频率和拓扑性质。发现，除了所有导致总体最小积（FCX + Ng）的2-体通道外，对于所有可能的2-体和3-体解离路径，预测物种在能量上都是稳定的。尽管如此，存在有限的势垒高度表明这些化合物相对于整体最小产物在动力学上是稳定的。计算结果表明，有可能通过适当的实验技术在低温条件下制备和表征FNgCX分子最稳定的单重态。