XAFS studies and computational simulation of calixcrowns-caesium complexes in solution

	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
刊名	JOURNAL OF SYNCHROTRON RADIATION
	2005
卷号	12 期号:3 页码:374-379
关键词	XAFS calixcrowns caesium ions coordination chemistry computational simulations
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
英文摘要	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.
学科主题	Instruments & Instrumentation; Optics; Physics
类目[WOS]	Instruments & Instrumentation ; Optics ; Physics, Applied
研究领域[WOS]	Instruments & Instrumentation ; Optics ; Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000228357800017
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/237224]
专题	高能物理研究所_多学科研究中心高能物理研究所_实验物理中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	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.