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An experimental and theoretical study of ring closing dynamics in HN3
Zhang, JY; Zhang, P; Chen, Y; Yuan, KJ; Harich, SA; Wang, XY; Wang, Z; Yang, XM; Morokuma, K; Wodtke, AM; Yang XM(杨学明); Yang XM(杨学明)
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2006
DOI10.1039/b600599c
Volume8Issue:14Pages:1690-1696
Indexed BySCI
SubtypeArticle
Department11
Funding Project1102
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; INTERNAL ENERGY-DISTRIBUTION ; PHOTODISSOCIATION DYNAMICS ; CHLORINE AZIDE ; 248 NM ; ULTRAVIOLET PHOTODISSOCIATION ; BRANCHING RATIO ; HYDRAZOIC ACID ; AB-INITIO ; PHOTOLYSIS
AbstractWe report on an H(D)-atom Rydberg tagging experiment for H(D)N-3 photolysis providing detailed dynamical information on the wavelength dependence of the H(D) + N-3 channel. We observe subtle yet striking changes in the photochemical dynamics as the photolysis energy passes through similar to 5.6 eV. In addition to producing linear azide with an average of similar to 40% of available energy appearing as translation, a second H(D)-atom producing channel grows in above this energy releasing only about 15%. An observed ( inverse) isotope effect suggests that statistical decomposition on S-0 is unimportant. High level ab initio quantum chemical calculations reveal a transition state to cyclization of the N-3 moiety in H(D) N-3 on the first excited singlet (S-1) surface that is close in energy to the experimentally observed threshold energy for this "slow channel''. Furthermore, the translational energy release of the "slow channel'' is energetically consistent with cyclic-N-3 formation. This work provides the clearest presently available insights into how ring closure can occur in azide photochemistry.
Language英语
URL查看原文
WOS IDWOS:000236391200006
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/97179
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang XM(杨学明); Yang XM(杨学明)
Affiliation1.Dalian Inst Chem Phys, State Key Lab Mol Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Dept Phys, Dalian, Peoples R China
3.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
4.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
5.Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA
Recommended Citation
GB/T 7714
Zhang, JY,Zhang, P,Chen, Y,et al. An experimental and theoretical study of ring closing dynamics in HN3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2006,8(14):1690-1696.
APA Zhang, JY.,Zhang, P.,Chen, Y.,Yuan, KJ.,Harich, SA.,...&杨学明.(2006).An experimental and theoretical study of ring closing dynamics in HN3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,8(14),1690-1696.
MLA Zhang, JY,et al."An experimental and theoretical study of ring closing dynamics in HN3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8.14(2006):1690-1696.
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