TY - JOUR
T1 - H-Bonding of Formic Acid with Its Decomposition Products
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.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
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.
UR - http://www.scopus.com/inward/record.url?scp=84938704660&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.5b05214
DO - 10.1021/acs.jpca.5b05214
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AN - SCOPUS:84938704660
SN - 1089-5639
VL - 119
SP - 8497
EP - 8502
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 31
ER -