The HeI photoelectron spectra of the isoelectronic molecules, cyanogen azide, NCN3, and cyanogen isocyanate, NCNCO

Journal of Electron Spectroscopy and Related Phenomena - J ELECTRON SPECTROSC RELAT PH 01/1977; 11(2):147-156. DOI: 10.1016/0368-2048(77)85105-0
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    ABSTRACT: Cyanogen isocyanate (NC–NCO) has been prepared and studied using a combined experimental and theoretical approach. A crystalline film of the interpseudohalogen species was stabilized by vapor deposition on a cold substrate (T = –100 °C). From IR spectroscopy on the “free” molecule, trapped in a matrix of solid argon, the connectivity and geometry of this unstable interpseudohalogen was deduced and substantiated by theoretical calculations. With this information, the crystal structure of NCNCO in the solid state could be analysed using powder X-ray diffraction [Pbca (No. 61), a = 7.63(1) Å, b = 6.50(2) Å, c = 6.03(6) Å; V = 299.5(1) Å3]. The compound transforms into amorphous polymeric C2N2O at T > –68 °C. The results obtained were compared with recent findings and further discussed in the general context of C–N–(O) chemistry.
    Zeitschrift für anorganische Chemie 03/2009; 635(8):1172 - 1178. · 1.16 Impact Factor
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    ABSTRACT: An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been found that the univalent cation and anion and divalent cation formations do not cause much change in the molecular structure as compared to the neutral cyanogen azide molecule, whereas the divalent anionic form exhibits drastic changes in the geometry, resulting in bond cleavage to eliminate nitrogen molecule.
    Journal of Hazardous Materials 06/2008; 153(3):966-74. · 3.93 Impact Factor