Structures, relative stability and dissociation of [Si,N,C,O]2+isomers |
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| Authors: | CHI Yujuan YU Haitao FU HonggangLI Zesheng & SUN JiazhongCollege of Chemistry and Chemical Engineering Heilongjiang University Harbin China State Key Laboratory of Theoretical and Computational Chemistry |
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| Institution: | 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China
2. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023,China |
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| Abstract: | Fifteen isomers of Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(∏) is thermodynamically the most stable species in Si,N,C,O]2+ system, followed by linear SiOCN2+ (∏), SiCNO2+ (∏), and SiC(NO) (2A″ ) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2 ＞ SiCNO2+ (NO)＞SiOCN2+ ＞ SiC(NO)2+＞OSiNC2+ (∏). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments. |
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| Keywords: | [Si N C O]2+ system isomerization stability dissociation |
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