Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity
Li, WL; Liu, HT; Jian, T; Lopez, GV; Piazza, ZA; Huang, DL; Chen, TT; Su, J; Yang, P; Chen, X; Wang, LS; Li, J; Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.
2016
发表期刊CHEMICAL SCIENCE
ISSN2041-6520
卷号7期号:1页码:475—481
文章类型期刊文献
摘要We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au2I3- cluster, which is found to exhibit two types of isomers due to competition between Au-I covalent bonding and Au-Au aurophilic interactions. The covalent bonding favors a bent IAuIAuI- structure with an obtuse Au-I-Au angle (100.7 degrees), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0 degrees) with an Au-Au distance of 3.08 angstrom. The two isomers are separated by a small barrier and are nearly degenerate with the obtuse isomer being slightly more stable. At low temperature, only the obtuse isomer is observed; distinct experimental evidence is observed for the coexistence of a combination of isomers with both acute and obtuse bending angles at room temperature. The two bond-bending isomers of Au2I3- reveal a unique example of one molecule being able to oscillate between different structures as a result of two competing chemical forces.
关键词Transition-metal-complexes Generalized-gradient-approximation Stretch Isomerism Photoelectron-spectroscopy Theoretical Chemistry Basis-sets Gold Molecules Clusters Attraction
DOI10.1039/c5sc03568f
收录类别SCI
语种英语
WOS记录号WOS:000366826900056
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25656
专题中科院上海应用物理研究所2011-2018年
通讯作者Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.
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Li, WL,Liu, HT,Jian, T,et al. Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity[J]. CHEMICAL SCIENCE,2016,7(1):475—481.
APA Li, WL.,Liu, HT.,Jian, T.,Lopez, GV.,Piazza, ZA.,...&Wang, LS .(2016).Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity.CHEMICAL SCIENCE,7(1),475—481.
MLA Li, WL,et al."Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity".CHEMICAL SCIENCE 7.1(2016):475—481.
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