Abstract
Ever since the first attempt at its synthesis in 1912, cyanogen azide (NCN3) has continued to attract the attention of chemists in diverse fields such as photochemistry, organic chemistry, and energetic materials. However, to our great surprise, its isocyanide isomer, CNN3, has not been studied experimentally or theoretically. In this paper, for the first time, we report a theoretical spectroscopic and stability study of CNN3 employing the CCSD and CCSD(T) methods with the aug-cc-pVTZ basis set. In light of its potential multi-reference character, the isomers and transition state structures on the reaction pathway were re-optimized using the multi-configurational CASSCF method in conjunction with the cc-pVTZ basis set. It is shown that CNN3 should be intrinsically stable both with respect to isomerization and fragmentation. The structural and spectroscopic properties obtained in this study should provide useful information for the future laboratory identification of CNN3. For comparison, we also calculated the aug-cc-pVTZ-CCSD(T) and cc-pVTZ-CASSCF properties of NCN3.
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