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首页> 外文期刊>The Journal of Chemical Physics >Infrared spectra of SF_6~-·HCOOH·Ar_n (n=0–2): Infrared triggered reaction and Ar-induced reactive inhibition
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Infrared spectra of SF_6~-·HCOOH·Ar_n (n=0–2): Infrared triggered reaction and Ar-induced reactive inhibition

机译：SF_6〜-·HCOOH·Ar_n（n = 0–2）的红外光谱：红外触发的反应和Ar诱导的反应性抑制

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摘要

We present the infrared spectra of SF_6~-·HCOOH·Ar_m (m=0–2) complexes. We find that the binding motif involves a single hydrogen bond between the SF_6~- anion and the OH group of the formic acid, with the CH group weakly tethered to a neighboring F atom. Similar to the case of hydrated SF_6~-, the SF bond involved in the (OH–F) bond is significantly stretched and weakened by the attachment of the HCOOH ligand. The bare complex undergoes reaction upon infrared absorption in the CH/OH stretching region of the formic acid moiety, leading predominantly to the formation of SF_4~-+2HF+CO_2. The reaction can be inhibited by attachment of two Ar atoms. We discuss a likely reaction mechanism in the framework of ab initio calculations, suggesting that reaction proceeds via tunneling through the potential barrier.
机译：我们介绍了SF_6〜-·HCOOH·Ar_m（m = 0–2）配合物的红外光谱。我们发现，结合基序涉及SF 6-6-阴离子与甲酸的OH基之间的单个氢键，而CH基弱地束缚于相邻的F原子。与水合SF_6〜-的情况相似，（OH-F）键所涉及的SF键会由于HCOOH配体的附着而显着拉伸和减弱。裸配合物在红外吸收后在甲酸部分的CH / OH拉伸区域中发生反应，主要导致SF_4〜-+ 2HF + CO_2的形成。可以通过两个Ar原子的结合来抑制反应。我们在从头算的框架内讨论了一种可能的反应机理，表明反应是通过隧穿势垒进行的。

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