ONLINE ISSN : 1348-0634 PRINT ISSN : 0009-2673

Bulletin of the Chemical Society of Japan Vol. 78 (2005) , No. 7 pp.1246-1250

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Reaction of (COCl)2 with AgN3: Evidence for the Formation of Oxalyl Diazide O2C2(N3)2 Liu Fengyi1)2), Zeng Xiaoqing1)3), Sun Qiao1)3), Meng Lingpeng2), Zheng Shijun1)2), Ai Xicheng1), Zhang Jianping1), Ge Maofa1) and Wang Dianxun1)2) 1) State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences 2) Open Laboratory of Computational Quantum Chemistry, Hebei Normal University 3) Graduate School of Chinese Academy of Sciences (Received January 14, 2005) Oxalyl diazide O2C2(N3)2 has been generated in the heterogeneous reaction of (COCl)2 vapor with AgN3 at room temperature. Evidence for the formation of O2C2(N3)2 is based on on-line photoelectron spectroscopy (PES) characterization combined with the density functional B3LYP and outer valence Green’s function (OVGF) calculations. The good agreement between the experimental spectra and theoretical calculation shows that O2C2(N3)2 has adiabatic ionization energy of 10.11 eV. Our results also suggest that O2C2(N3)2 has high conformational flexibilities and that the planar conformers are energy-favorable in gas phase.

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	doi:10.1246/bcsj.78.1246
	JOI  JST.JSTAGE/bcsj/78.1246

Copyright (c) 2005 The Chemical Society of Japan

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