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XAFS studies and computational simulation of calixcrowns-caesium complexes in solution
Gao, JX; Wang, BW; Liu, T; Wang, JC; Song, CL; Chen, ZD; Hu, TD; Xie, YN; Zhang, J; Yang, HA; Hu TD(胡天斗); Xie YN(谢亚宁); Zhang J(张静)
2005
发表期刊JOURNAL OF SYNCHROTRON RADIATION
卷号12期号:3页码:374-379
通讯作者Univ Sci & Technol Beijing, Sch Mat Sci & Engn, USTB, Beijing 100083, Peoples R China ; Tsing Hua Univ, Inst Nucl & New Energy Technol, Beijing 100084, Peoples R China ; Peking Univ, Inst Chem, Beijing 100871, Peoples R China ; Chinese Acad Sci, Inst High Energy Phys, BSRL, Beijing 100039, Peoples R China
文章类型Article
摘要Caesium L-3-edge XANES (X-ray absorption near-edge structure) and EXAFS (extended X-ray absorption fine structure) have been evaluated as means of probing the local structure and the interaction of caesium ions with BPC6 {1,3-alternate bis(2-propyloxy)calix[4]arenecrown-6}, BOC6 {1,3-alternate bis(octyl-oxy)calix[4]arenecrown-6} and BisC6 (1,3-alternate calix[4] arene bis-crown-6) in NPME (o-nitrophenyl methyl ether) or OA (n-octyl alcohol). The XANES results indicate that the molecular symmetry is enhanced as the caesium ions are embedded. The EXAFS spectra demonstrate that the coordination numbers (N) and average distances ( R) from the central caesium ion to the O atoms are: for BPC6, N = 7.0, R = 3.22 angstrom (in NPME), and N = 7.0, R = 3.23 angstrom (in OA); for BOC6, N = 6.8, R = 3.28 angstrom (in NPME), and N = 6.9, R = 3.27 angstrom (in OA); for BisC6, N = 6.9, R = 3.21 angstrom (in NPME). Density functional theory at the triple-zeta adding polarization basis set level was used to simulate the BPC6, BOC6 and BisC6 coordination with the caesium ions. Data show that the seven-oxygen-configuration average distances from the central caesium ion to the O atoms are R = 3.38 for BPC6, R = 3.40 for BisC6 and R = 3.39 for BOC6.
关键词XAFS calixcrowns caesium ions coordination chemistry computational simulations
学科领域Instruments & Instrumentation; Optics; Physics
研究领域[WOS]Instruments & Instrumentation ; Optics ; Physics ; Instruments & Instrumentation ; Optics ; Physics
DOI10.1107/S0909049504032157
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语种英语
研究领域[WOS]Instruments & Instrumentation ; Optics ; Physics ; Instruments & Instrumentation ; Optics ; Physics
WOS类目Instruments & Instrumentation ; Optics ; Physics, Applied
WOS记录号WOS:000228357800017
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/237224
专题多学科研究中心
实验物理中心
作者单位中国科学院高能物理研究所
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Gao, JX,Wang, BW,Liu, T,et al. XAFS studies and computational simulation of calixcrowns-caesium complexes in solution[J]. JOURNAL OF SYNCHROTRON RADIATION,2005,12(3):374-379.
APA Gao, JX.,Wang, BW.,Liu, T.,Wang, JC.,Song, CL.,...&张静.(2005).XAFS studies and computational simulation of calixcrowns-caesium complexes in solution.JOURNAL OF SYNCHROTRON RADIATION,12(3),374-379.
MLA Gao, JX,et al."XAFS studies and computational simulation of calixcrowns-caesium complexes in solution".JOURNAL OF SYNCHROTRON RADIATION 12.3(2005):374-379.
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