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Can isocyanogen azide exist?

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Title: Can isocyanogen azide exist?
Authors: Gao, Si-meng1, Fu, Li-juan1, Cui, Zhong-hua1, Ding, Yi-hong1
Source: Molecular Physics. 2/20/2011, Vol. 109 Issue 4, p589-601. 13p. 4 Diagrams, 7 Charts, 3 Graphs.
Subjects: Isocyanates, Azides, Photochemistry, Organic chemistry, Molecular structure, Optical isomers, Basis sets (Quantum mechanics), Fragmentation reactions
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. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="AR" term="%22Gao%2C+Si-meng%22">Gao, Si-meng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Fu%2C+Li-juan%22">Fu, Li-juan</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Cui%2C+Zhong-hua%22">Cui, Zhong-hua</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ding%2C+Yi-hong%22">Ding, Yi-hong</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 2/20/2011, Vol. 109 Issue 4, p589-601. 13p. 4 Diagrams, 7 Charts, 3 Graphs.
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  Data: <searchLink fieldCode="DE" term="%22Isocyanates%22">Isocyanates</searchLink><br /><searchLink fieldCode="DE" term="%22Azides%22">Azides</searchLink><br /><searchLink fieldCode="DE" term="%22Photochemistry%22">Photochemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Organic+chemistry%22">Organic chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+isomers%22">Optical isomers</searchLink><br /><searchLink fieldCode="DE" term="%22Basis+sets+%28Quantum+mechanics%29%22">Basis sets (Quantum mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Fragmentation+reactions%22">Fragmentation reactions</searchLink>
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  Data: 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. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/00268976.2010.541888
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      – Code: eng
        Text: English
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        PageCount: 13
        StartPage: 589
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      – SubjectFull: Isocyanates
        Type: general
      – SubjectFull: Azides
        Type: general
      – SubjectFull: Photochemistry
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      – SubjectFull: Organic chemistry
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Optical isomers
        Type: general
      – SubjectFull: Basis sets (Quantum mechanics)
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      – SubjectFull: Fragmentation reactions
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      – TitleFull: Can isocyanogen azide exist?
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            NameFull: Gao, Si-meng
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            NameFull: Fu, Li-juan
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            NameFull: Cui, Zhong-hua
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            NameFull: Ding, Yi-hong
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              Text: 2/20/2011
              Type: published
              Y: 2011
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