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Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R=CH3, CH3CH2, (CH3)2CH, (CH3)3C) |
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| Authors: | Yanli Zeng Qiao Sun Lingpeng Meng Shijun Zheng Dianxun Wang |
| Affiliation: | a Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100080, PR China b Open Laboratory of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091, PR China c Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing 100039, PR China |
| Abstract: | Mechanisms of RN3 (R=CH3, CH3CH2, (CH3)2CH, (CH3)3C) dissociations are proposed based on CAS, MP2 and B3LYP methods. The energy gaps between the ground-state reactants RN3 and the intersystem crossing (ISC) points are only a little lower than respective potential energy barriers of the spin-allowed reactions, 1RN3 → 1RN + 1N2. The ISC point, therefore, is considered as a transition state of the spin-forbidden reactions, 1RN3 → 3RN + 1N2. The methods of IRC and topological analysis of electron density are used to explain and predict the thermal dissociation pathways of the reactions studied. |
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