Unique Spectroscopic Signature of Nearly Degenerate Isomers of Au(CN)(3) Anion

作者：Samanta Devleena; Wu Miao Miao; Jenet Puru^*

来源：Journal of Physical Chemistry Letters, 2011, 2(24): 3027-3031.

DOI：10.1021/jz2014264

Distinguishing between nearly degenerate isomers is difficult not only because there are no current experimental techniques that can probe their geometries unambiguously but also because their properties may be very similar. We show that the Au(CN)(3) anion is an exception. Although its two energetically nearly degenerate isomers are only 0.08 eV apart, their spectroscopic signatures are unlike any other isomers known. The vertical detachment energy of the isomer with three CN ligands is 5.44 eV, while it is only 3.28 eV for the second isomer consisting of a CN and cyanogen (NCCN) ligand. The former isomer is stabilized by its superhalogen behavior, while the latter draws its stability from the unusually large binding energy of the NCCN moiety. Comparison of these results with the AuF3 anion demonstrates the limitations of CN pseudohalogens as building blocks of superhalogens.

• 出版日期2011-12-15
• 单位北京大学