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Gaseous nitryl azide N4O2: A joint theoretical and experimental study |
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| Authors: | Xiaoqing Zeng Maofa Ge Zheng Sun Jiang Bian Dianxun Wang |
| Affiliation: | aBeijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China bGraduate School of Chinese Academy of Sciences, Beijing 100039, China cCollege of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China |
| Abstract: | Gaseous nitryl azide N4O2 is generated by the heterogeneous reaction of gaseous ClNO2 with freshly prepared AgN3 at −50 °C. The geometric and electronic structure of the molecule in the gas phase has been characterized by in situ photoelectron spectroscopy (PES) and quantum chemical calculations. The experimental first vertical ionization energy of N4O2 is 11.39 eV, corresponding to the ionization of an electron on the highest occupied molecular orbital (HOMO) {4a″(πnb(N4–N5–N6))}−1. An apparent vibrational spacing of 1600 ± 60 cm−1 (νasO1N2O3) on the second band at 12.52 eV (πnb(O1–N2–O3)) further confirms the preference of energetically stable chain structure in the gas phase. To complement the experimental results, the potential-energy surface of this structurally novel transient molecule is discussed. Both calculations and spectroscopic results suggest that the molecule adopts a trans-planar chain structure, and a five-membered ring decomposition pathway is more favorable. |
| Keywords: | Nitryl azide HeI photoelectron spectroscopy (PES) Ionization energy IRC |
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