Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1407282 | Journal of Molecular Structure | 2007 | 7 Pages |
Abstract
Gaseous nitryl azide N4O2 is generated by the heterogeneous reaction of gaseous ClNO2 with freshly prepared AgN3 at â50 °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) {4aâ³(Ïnb(N4-N5-N6))}â1. An apparent vibrational spacing of 1600 ± 60 cmâ1 (νasO1N2O3) on the second band at 12.52 eV (Ïnb(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
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Xiaoqing Zeng, Maofa Ge, Zheng Sun, Jiang Bian, Dianxun Wang,