Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides

doi:10.1021/acs.inorgchem.9b00365

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides
	Wei, R ; Chen, XT ; Gong, Y
刊名	INORGANIC CHEMISTRY
	2019
卷号	58 期号:8 页码:5281—5288
关键词	GAUSSIAN-BASIS SETS INFRARED-SPECTRA THEORETICAL INVESTIGATIONS MOLECULAR CALCULATIONS REVERSIBLE BINDING OXYGEN DIFLUORIDE ATOMS SO2 SINGLE PLANAR
ISSN号	0020-1669
DOI	10.1021/acs.inorgchem.9b00365
文献子类	期刊论文
英文摘要	The SO2 complexes of scandium, yttrium, and lanthanum difluorides [MF2(O2S)] were prepared via the reactions of laser -ablated metal atoms and SO2F2 upon UV-vis irradiation in cryogenic matrixes. The presence of bidentate SO2 ligand in the products was demonstrated by the characteristic infrared absorptions as well as isotopic frequency ratios from both (SO2F2)-O-18 and (SO2F2)-S-34 experiments and is further supported by DFT calculations. All three product molecules were predicted to have nonplanar C-2v, symmetry with the SO2 ligand bound to the metal center through both oxygens. The computed S-O bond length and stretching frequencies of ligated SO2 approach those of SO2- as a result of electron transfer from metal center to the 1 pi* orbital of SO2, in agreement with the results from bonding analysis. On the basis of DFT calculations, fluorine transfer from SO2F2 to the metal center to form the MF2(O2S) complexes is highly exothermic. Although a proposed intermediate in the form of MF(O2SF) was predicted to be stable, it was not observed in the experiments, presumably because of the low energy barrier for further isomerization to MF2(O2S).
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/31489]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Dept Radiochem, Shanghai 201800, Peoples R China;
推荐引用方式 GB/T 7714	Wei, R,Chen, XT,Gong, Y. Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides[J]. INORGANIC CHEMISTRY,2019,58(8):5281—5288.
APA	Wei, R,Chen, XT,&Gong, Y.(2019).Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides.INORGANIC CHEMISTRY,58(8),5281—5288.
MLA	Wei, R,et al."Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides".INORGANIC CHEMISTRY 58.8(2019):5281—5288.