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.
|Number of pages||4|
|Journal||Journal of Electron Spectroscopy and Related Phenomena|
|Publication status||Published - 15 May 2020|