Infrared characterization of the HCOOH···CO2 complexes in solid argon: stabilization of the higher-energy conformer of formic acid

The Journal of Physical Chemistry. a
Masashi TsugeLeonid Khriachtchev

Abstract

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.

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Citations

Jun 7, 2014·The Journal of Physical Chemistry. B·Dennis Gerbig, Peter R Schreiner
Sep 27, 2013·Applied Spectroscopy·Virginia W MannerDana M Dattelbaum
Jul 15, 2016·Physical Chemistry Chemical Physics : PCCP·Alejandro Gutiérrez-QuintanillaClaudine Crépin
Feb 24, 2015·Physical Chemistry Chemical Physics : PCCP·Sara F de A MoraisDaví A C Ferreira
Dec 21, 2016·Nature Chemistry·Artur MardyukovPeter R Schreiner
Oct 16, 2012·The Journal of Physical Chemistry. a·Gábor BazsóGyörgy Tarczay
Oct 27, 2017·The Journal of Physical Chemistry. a·Luís DuarteLeonid Khriachtchev
Feb 14, 2015·The Journal of Physical Chemistry. a·Leonid Khriachtchev
Jun 10, 2020·The Journal of Physical Chemistry. a·Sandra M LangUzi Landman
Jan 25, 2018·The Journal of Physical Chemistry. a·Ginny KarirK S Viswanathan
Dec 21, 2013·The Journal of Physical Chemistry. a·Adriana Olbert-MajkutMaria Wierzejewska
Nov 14, 2014·The Journal of Physical Chemistry. a·Masashi Tsuge, Leonid Khriachtchev

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