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

Mark Rozenberg; Aharon Loewenschuss; Claus J. Nielsen

doi:10.1021/acs.jpca.5b05214

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

Mark Rozenberg
, Aharon Loewenschuss^*
, Claus J. Nielsen

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

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 + H₂ decomposition path.

Original language	English
Pages (from-to)	8497-8502
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	119
Issue number	31
DOIs	https://doi.org/10.1021/acs.jpca.5b05214
State	Published - 6 Aug 2015

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© 2015 American Chemical Society.

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

abstract = "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 + H2 decomposition path.",

author = "Mark Rozenberg and Aharon Loewenschuss and Nielsen, \{Claus J.\}",

note = "Publisher Copyright: {\textcopyright} 2015 American Chemical Society.",

year = "2015",

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day = "6",

doi = "10.1021/acs.jpca.5b05214",

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T2 - A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes

AU - Rozenberg, Mark

AU - Loewenschuss, Aharon

AU - Nielsen, Claus J.

PY - 2015/8/6

Y1 - 2015/8/6

N2 - 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 + H2 decomposition path.

AB - 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 + H2 decomposition path.

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DO - 10.1021/acs.jpca.5b05214

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SN - 1089-5639

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JO - Journal of Physical Chemistry A

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IS - 31

ER -

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

Abstract

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