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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• 作者：Mark Rozenberg ; Aharon Loewenschuss ; Claus J. Nielsen
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：August 6, 2015
• 年：2015
• 卷：119
• 期：31
• 页码：8497-8502
• 全文大小：447K
• ISSN：1520-5215

文摘

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鈥揅O hydrogen bonded complex formed between formic acid and CO originating from the decomposition process HCOOH 鈫?CO + H₂O. Spectral and computational evidence is presented for the formation of HCOOH/CO₂ complexes as a result of the HCOOH 鈫?CO₂ + H₂ decomposition path.