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Photodissociation Study of Ca+-Dipropylamine Complex
Xi-ya Chen1,2, Bing Jin2,3, Yuan Cheng2,3, Dong-sheng Wang4, Shi-he Yang5
1.School of Electrical and Electronic Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;2.State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China;3.State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;4.Shenyang Branch, Chinese Academy of Sciences, Shenyang 110004, China;5.Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China
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1,2, 金兵2,3, 程元2,3, 王东升4, 杨世和5
1.华中科技大学电气与电子工程学院, 武汉 430074;2.中国科学院武汉物理与数学研究所, 波谱与原子分子物理国家重点实验室, 武汉 430071;3.中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 大连 116032;4.中国科学院沈阳分院, 沈阳 110004;5.香港科技大学化学系, 香港
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
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