Abstract The electronic structure of 1,1-dithiomethyl-2-nitro-ethene (DTMNE) has been studied in the gas phase by HeI ultraviolet photoelectron spectroscopy and quantum chemical calculations. The comparison of the DTMNE spectrum with the spectra of related compounds: nitroethene, and 1,1-dithiamethyl-ethenes shows the intramolecular interactions between the nitro group, C C bond and thiomethyl groups. The electronic structure of the title molecule deduced from its photoelectron spectrum exhibits a combination of two effects: “push-pull” and cross-conjugation. The spectra of nitroethene and some substituted ethenes were re-assigned with the aid of high-level EOM-IP−CCSD and OVGF methods.

中文翻译：

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1,1-二硫甲基-2-硝基乙烯的光电子光谱：推挽效应和交叉共轭的结合

摘要 通过HeI紫外光电子能谱和量子化学计算研究了气相中1,1-二硫甲基-2-硝基乙烯(DTMNE)的电子结构。DTMNE 光谱与相关化合物光谱的比较：硝基乙烯和 1,1-二硫甲基-乙烯显示了硝基、CC 键和硫甲基之间的分子内相互作用。从其光电子光谱推导出的标题分子的电子结构表现出两种效应的组合：“推挽”和交叉共轭。硝基乙烯和一些取代乙烯的光谱在高级 EOM-IP-CCSD 和 OVGF 方法的帮助下重新分配。