Unprecedented Enhancement of Noble Gas–Noble Metal Bonding in NgAu3+ (Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping
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- 作者：Ayan Ghosh ; Tapan K. Ghanty
- 刊名：Journal of Physical Chemistry A
- 出版年：2016
- 出版时间：December 22, 2016
- 年：2016
- 卷：120
- 期：50
- 页码：9998-10006
- 全文大小：405K
- ISSN：1520-5215
文摘
Behavior of gold as hydrogen in certain gold compounds and a very recent experimental report on the noble gas–noble metal interaction in Ar complexes of mixed Au–Ag trimers have motivated us to investigate the effect of hydrogen doping on the Ng–Au (Ng = Ar, Kr, and Xe) bonding through various ab initio based techniques. The calculated results show considerable strengthening of the Ng–Au bond in terms of bond length, bond energy, stretching vibrational frequency, and force constant. Particularly, an exceptional enhancement of Ar–Au bonding strength has been observed in ArAuH2+ species as compared to that in ArAu3+ system, as revealed from the CCSD(T) calculated Ar–Au bond energy value of 32 and 72 kJ mol–1 for ArAu3+ and ArAuH2+, respectively. In the calculated IR spectra, the Ar–Au stretching frequency is blue-shifted by 65% in going from ArAu3+ to ArAuH2+ species. Similar trends have been obtained in the case of all Ar, Kr, and Xe complexes with Ag and Cu trimers. Among all the NgM3–kHk+ complexes (where k = 0–2), the strongest binding in NgMH2+ complex is attributed to significant enhancement in the covalent characteristics of the Ng–M bond and considerable increase in charge-induced dipole interaction, as shown from the topological analysis.