H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes

Rozenberg Mark; Loewenschuss Aharon; Nielsen Claus J.

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H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes

机译：甲酸及其分解产物的氢键结合：HCOOH / CO和HCOOH / CO2配合物的基质分离和计算研究

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The infrared spectra of formic acid/argon matrix layers deposited after flowing over a drying agent show distinct new bands when compared to matrix layers deposited without going through a drying process. The new bands are assigned as due to a formic acid/carbon monoxide H-bonded complex. Several complexes of HCOOH/CO/H2O and HCOOH/CO2 composition have been characterized in B3LYP and MP2 calculations. Comparison with experimental results indicate that the best agreement is obtained for a 1:1 HCOOH-CO hydrogen bonded complex formed between formic acid and CO originating from the decomposition process HCOOH -> CO + H2O. Spectral and computational evidence is presented for the formation of HCOOH/CO2 complexes as a result of the HCOOH -> CO2 + H-2 decomposition path.

机译：与未经干燥过程沉积的基质层相比，流过干燥剂沉积的甲酸/氩基质层的红外光谱显示出明显的新谱带。由于甲酸/一氧化碳氢键复合物的缘故，分配了新的谱带。在B3LYP和MP2计算中，已表征了HCOOH / CO / H2O和HCOOH / CO2组成的几种配合物。与实验结果的比较表明，由分解过程HCOOH-> CO + H2O生成的甲酸和CO之间形成的1：1 HCOOH-CO氢键配合物获得了最佳一致性。提出了由HCOOH-> CO2 + H-2分解路径形成HCOOH / CO2配合物的光谱和计算证据。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第31期|共6页
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Rozenberg Mark; Loewenschuss Aharon; Nielsen Claus J.;
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H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes

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