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题名: Photodissociation of solvated metal cation complexes Mg+(OCNC2H5)(n) (n=1-3)
作者: Sun, JL;  Liu, HC;  Yin, HM;  Han, KL;  Yang, SH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2004-05-06
DOI: 10.1021/jp0380529
卷: 108, 期:18, 页:3947-3954
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Ethyl isocyanate-solvated magnesium cation complexes Mg+(OCNC2H5)(n) were produced in a laser-ablation supersonic expansion nozzle source. Photoinduced reactions in the complexes of Mg+(OCNC2H5)(n) (n = 1-3) have been studied as a function of the number of solvent molecules. Photodissociation action spectra of Mg+(OCNC2H5)(1-3) were recorded in the spectral range of 230-440 nm. Except for minor reactive products C2H5+ and Mg+OCN at short wavelengths from the photoreaction of the singly solvated complex Mg+(OCNC2H5), only evaporation products were observed from photodissociation of Mg+(OCNC2H5)(n) (n = 1-3). For all three complexes we studied, the ligands are believed to be in the first solvation shell. The action spectra of Mg+(OCNC2H5)(1-3) consist of two or three peaks on the red and blue sides of the Mg+ 3 (2)p <-- 3 S-2 atomic transition. The ground-state georrietries of Mg+(OCNC2H5)(1-3) were fully optimized at the B3LYP/6-31+G** level by using the GAUSSIAN 98 package. The absorption spectra of the complexes Mg+(OCNC2H5)(1-3) were calculated by using the optimized structures of their ground states with the CIS/6-31+G** method. The theoretical predictions appear to be consistent with the experimental results. An sp hybridization mechanism was proposed for the complexation of Mg+ and OCNC2H5, which results in the formation of big pi bonds between the magnesium cation and the ethyl isocyanate molecule, and further rationalizes the nearly linear backbone of Mg+-O-C-N-C in the complex Mg+(OCNC2H5).
关键词[WOS]: COLLISION-INDUCED DISSOCIATION ;  PHOTOINDUCED REACTIONS ;  ETHYL ISOCYANATE ;  AB-INITIO ;  METHANOL CLUSTERS ;  ELECTRONIC-STATE ;  CARBON-MONOXIDE ;  MAGNESIUM-ION ;  SPECTROSCOPY ;  MOLECULE
语种: 英语
WOS记录号: WOS:000221137600010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139475
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China

Recommended Citation:
Sun, JL,Liu, HC,Yin, HM,et al. Photodissociation of solvated metal cation complexes Mg+(OCNC2H5)(n) (n=1-3)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(18):3947-3954.
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