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Photodissociation Study of Ca+-Dipropylamine Complex
Xi-ya Chen,Bing Jin,Yuan Cheng,Dong-sheng Wang,Shi-he Yang
Author NameAffiliationE-mail
Xi-ya Chen School of Electrical and Electronic Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China  
Bing Jin State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Yuan Cheng State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Dong-sheng Wang Shenyang Branch, Chinese Academy of Sciences, Shenyang 110004, China chsyang@ust.hk 
Shi-he Yang Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China dswang@mail.syb.ac.cn 
Abstract:
Gas-phase Ca+-dipropylamine complex has been subjected to photodissociation (400-690 nm). One reactive product, Ca+-NHC3H7, is detected only in the region of 450-528 nm, besides the evaporation fragment of Ca+, which is dominant throughout the whole spectral region we have studied. The photoreaction channel may be explained in terms of a metal insertion mechanism. The calculated results are in good agreement with the experimental observations.
Key words:  Photodissociation  Ca+  Dipropylamine  B2-PLYP  TD-DFT
FundProject:
Ca+-dipropylamine复合物的光解研究
陈西亚,金兵,程元,王东升,杨世和
摘要:
研究了气相Ca+-dipropylamine复合物在400~690 nm波长范围内的光解过程。在研究的光谱范围内,蒸发解离得到非反应性产物Ca是最主要的通道。在450~528 nm范围内,反应性产物Ca+-NHC3H7也被探测到。这一反应性通道被认为是Ca+对二丙胺分子中的C-N键的插入活化作用引起的,量化计算与实验现象一致.
关键词:  光解  Ca+  二丙胺  B2-PLYP  TD-DFT
DOI:10.1063/1674-0068/29/cjcp1607137
分类号: