Electronic structure of N,N-dimethylnitramine and N,N-dimethylnitrosamine from X-ray and UV electron spectroscopy

Abstract

The electronic structure of N,N-dimethylnitranine. (CH 3) 2NNO 2, and N,N,-dimethylnitrosamine, (CH 3) 2NNO, has been investigated through the use of electron spectroscopy and quantum chemical methods. Experimentally, the electron spectra of (CH 3) 2NNO 2 and (CH 3) 2NNO were measured in the valence region on the gas phase molecules using UV (HeI and He II) radiation and in the valence and core regions on the solid materials (frozen at 170 K) using X-radiation (AlK α). Theoretically, the results of INDO and MWH Extended Hucket MO calculations are used for spectral interpretation. The semi-empirical potential model of Ellison is used for predicting is chemical shifts. The results of this investigation exemplify how the UV and X-ray electron spectroscopy techniques are symbiotic and how application of the two techniques along with the use of quantum chemical methods provide unique information about electronic structures.