Infrared characterization of the HCOOH???CO _2 complexes in solid argon: Stabilization of the higher-energy conformer of formic acid

Tsuge M.; Marushkevich K.; R?s?nen M.; Khriachtchev L.

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Infrared characterization of the HCOOH???CO _2 complexes in solid argon: Stabilization of the higher-energy conformer of formic acid

机译：固体氩气中HCOOH ??? CO_2配合物的红外表征：甲酸高能构象体的稳定化

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The complexes of formic acid (HCOOH, FA) with carbon dioxide are studied by infrared spectroscopy in an argon matrix. Two trans-FA???CO _2 and one cis-FA???CO 2 complexes are experimentally identified while the calculations at the MP2(full)/6-311++G(2d, 2p) level of theory predict one more minimum for the cis- FA???CO _2 complex. The complex of the higher-energy conformer cis-FA with CO _2 is prepared by vibrational excitation of the ground-state trans-FA conformer combined with thermal annealing. The lifetime of the cis-FA???CO _2 complex in an argon matrix at 10 K is 2 orders of magnitude longer than that of the cis-FA monomer. This big difference is explained by the computational results which show a higher stabilization barrier for the complex. The solvation effects in solid argon are theoretically estimated and their contribution to the stabilization barriers of the higher-energy species is discussed. The relative barrier transmissions for hydrogen tunneling in the cis-FA???CO _2 complex and cis-FA monomer are in good agreement with the experimental decay rates.

机译：在氩气基质中通过红外光谱研究了甲酸（HCOOH，FA）与二氧化碳的配合物。实验确定了两种反式FA ??? CO _2和一种顺式FA ??? CO 2配合物，而理论上MP2（full）/ 6-311 ++ G（2d，2p）水平的计算又能预测出一种顺式FA-CO 2配合物的最小。高能构象顺式-FA与CO _2的配合物是通过振动激发基态反式FA-构象结合热退火制备的。在氩气中，在10 K的条件下，顺式-FA ++ CO _2配合物的寿命比顺式-FA单体的寿命长2个数量级。计算结果说明了这一巨大差异，计算结果表明该复合物具有更高的稳定壁垒。理论上估计了固体氩中的溶剂化作用，并讨论了它们对高能物质稳定壁垒的贡献。氢在顺式-FA 16 CO _2配合物和顺式-FA单体中隧穿的相对势垒传输与实验衰减率非常吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第22期|共7页
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Tsuge M.; Marushkevich K.; R?s?nen M.; Khriachtchev L.;
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1. Infrared characterization of the HCOOH???CO _2 complexes in solid argon: Stabilization of the higher-energy conformer of formic acid [J] . Tsuge M., Marushkevich K., R?s?nen M., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第22期

机译：固体氩气中HCOOH ??? CO_2配合物的红外表征：甲酸高能构象体的稳定化
2. Photolysis of HCOOH monomer and dimer in solid argon: Raman characterization of in situ formed molecular complexes [J] . Adriana Olbert-Majkut, Jussi Ahokas, Jan Lundell Physical chemistry chemical physics: PCCP . 2010,第26期

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Infrared characterization of the HCOOH???CO _2 complexes in solid argon: Stabilization of the higher-energy conformer of formic acid

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