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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stable Compounds of the Lightest Noble Gases: A Computational Investigation of RNBeNg (Ng = He, Ne, Ar)
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Stable Compounds of the Lightest Noble Gases: A Computational Investigation of RNBeNg (Ng = He, Ne, Ar)

机译：最轻的惰性气体的稳定化合物：RNBeNg的计算研究（Ng = He，Ne，Ar）

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摘要

The structure and stability of as yet unreported compounds with the general formula RNBeNg (Ng = He, Ne, Ar) have been theoretically investigated at various ab initio and B3LYP density functional (DFT) levels of theory. Exemplary species include the parent HNBeNg and saturated and unsatured compounds such as HONBeNg, FNBeNg, X-CH_2-NBeNg, X-C(O)-NBeNg (X = H, OH, F), and C_6H_5-NBeNg. The thermochemical stability of these molecules, invariably characterized as true energy minima on the singlet potential energy surface, depends on two factors, namely, the energy of dissociation ΔE into singlet RNBe and Ng and the energy difference between the singlet and triplet states of RNBe. The values of ΔE are essentially independent of the nature of the substituent R and are around 6.5 kcal mol~(-1) for Ng = He, 8.5 kcal mol~(-1) for Ng = Ne, and 11.0 kcal mol~(-1) for Ng = Ar. In addition, for most of the investigated RNBeNg compounds, we have found that the singlet state of RNBe is more stable than the triplet state or for RNBe, with a triplet ground state, that the singlet-triplet gap is lower than the ΔE value given above. Therefore, our calculations support the prediction that this class of thermochemically stable RNBeNg compounds could actually be very large.
机译：在理论上从头到尾和B3LYP密度泛函（DFT）的各种水平，已对具有通式RNBeNg（Ng = He，Ne，Ar）的尚未报告的化合物的结构和稳定性进行了理论研究。示例性物质包括母体HNBeNg和饱和且不饱和的化合物，例如HONBeNg，FNBeNg，X-CH_2-NBeNg，X-C（O）-NBeNg（X = H，OH，F）和C_6H_5-NBeNg。这些分子的热化学稳定性始终被表征为单重态势能表面上的真实最小能量，它取决于两个因素，即解离的ΔE分解为单重态RNBe和Ng的能量以及RNBe的单重态和三重态之间的能差。 ΔE的值基本上与取代基R的性质无关，对于Ng = He，约为6.5 kcal mol〜（-1），对于Ng = Ne，约为8.5 kcal mol〜（-1），而对于1g k1 mol〜（-） 1）对于Ng = Ar。此外，对于大多数研究的RNBeNg化合物，我们发现RNBe的单重态比三重态更稳定，对于具有三重态基态的RNBe，单重态-三重态间隙低于给定的ΔE值以上。因此，我们的计算支持这样的预测：这类热化学稳定的RNBeNg化合物实际上可能非常大。

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