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Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R = CH3, CH3CH2, (CH3)(2)CH, (CH3)(3)C)
Zeng, YL; Sun, Q; Meng, LP; Zheng, SJ; Wang, DX
2004-06-01
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume390Issue:4-6Pages:362-369
AbstractMechanisms of RN3 (R=CH3, CH3CH2, (CH3)(2)CH, (CH3)(3)C) 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, (RN3)-R-1 --> (RN)-R-1 + N-1(2). The ISC point, therefore, is considered as a transition state of the spin-forbidden reactions, (RN3)-R-1, --> (RN)-R-3 + N-1(2). The methods of IRC and topological analysis of electron density are used to explain and predict the thermal dissociation pathways of the reactions studied. (C) 2004 Elsevier B.V. All rights reserved.
DOI10.1016/j.cplett.2004.04.045
Indexed BySCI
Language英语
WOS IDWOS:000221730600010
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82374
Collection中国科学院化学研究所
Corresponding AuthorWang, DX
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
2.Hebei Normal Univ, Open Lab Computat Quantum Chem, Shijiazhuang 050091, Peoples R China
3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Zeng, YL,Sun, Q,Meng, LP,et al. Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R = CH3, CH3CH2, (CH3)(2)CH, (CH3)(3)C)[J]. CHEMICAL PHYSICS LETTERS,2004,390(4-6):362-369.
APA Zeng, YL,Sun, Q,Meng, LP,Zheng, SJ,&Wang, DX.(2004).Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R = CH3, CH3CH2, (CH3)(2)CH, (CH3)(3)C).CHEMICAL PHYSICS LETTERS,390(4-6),362-369.
MLA Zeng, YL,et al."Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R = CH3, CH3CH2, (CH3)(2)CH, (CH3)(3)C)".CHEMICAL PHYSICS LETTERS 390.4-6(2004):362-369.
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