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首页> 外文期刊>Chemistry: A European journal >Thermodynamic Properties of the Isomers of [HNOS], [HNO_2S], and [HNOS_2] and the Role of the Central Sulfur
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Thermodynamic Properties of the Isomers of [HNOS], [HNO_2S], and [HNOS_2] and the Role of the Central Sulfur

机译：[HNOS]，[HNO_2S]和[HNOS_2]异构体的热力学性质和中心硫的作用

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摘要

Simple hydrides of compounds containing N, S, and O are of significant interest due to the role that they play in atmospheric chemistry and in biological pathways. There is a lack of quantitative thermodynamic data on these compounds. We have used a reliable computational chemistry approach based on valence CCSD(T) calculations extrapolated to the complete basis set limit with additional corrections to predict the heats of formation and bond dissociation energies of such compounds. The results show that compounds with the ability of the central S atom to effectively expand its valency leads to more stable isomers and, as a consequence, that those with the NSO structural motif are thermochemically more stable than those with the SNO motif. In addition, S=O bonds are preferred over N=O bonds.
机译：含有N，S和O的化合物的简单氢化物由于在大气化学和生物途径中的作用而受到广泛关注。缺乏有关这些化合物的定量热力学数据。我们使用了基于价CCSD（T）计算的可靠计算化学方法，外推至完整的基集限，并进行了其他修正，以预测此类化合物的形成热和键解离能。结果表明，具有中心S原子有效扩展其化合价能力的化合物可导致更稳定的异构体，因此，具有NSO结构基序的化合物在热化学上比具有SNO基序的化合物更稳定。另外，S ＝ O键优于N ＝ O键。

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