6533b825fe1ef96bd1281e95
RESEARCH PRODUCT
Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation
Markku RäsänenKseniya MarushkevichJan LundellMia MelavuoriLeonid Khriachtchevsubject
Formic acidAb initio010402 general chemistryPhotochemistry01 natural sciencesconformermuurahaishappochemistry.chemical_compoundIR spektroskopiaAb initio quantum chemistry methods0103 physical sciencesMoleculePhysical and Theoretical Chemistryta116Conformational isomerismhydrogen bond010304 chemical physicskonformeeri0104 chemical sciencesCrystallographyMonomerDeuteriumchemistryIR spectroscopyGround statevetysidosdescription
We report on the first experimental observation of formic acid dimers composed of two molecules of the higher-energy cis conformer. The cis–cis formic acid dimers are prepared in an argon matrix by selective vibrational excitation of the ground state trans conformer (deuterated form HCOOD) combined with thermal annealing of the matrix at about 30 K. Five cis–cis formic acid dimers are predicted by ab initio calculations (interaction energies from −16.9 to −27.2 kJ molˉ¹), and these structures are used for the assignment of the experimental spectra. Selective vibrational excitation of the obtained cis–cis dimers leads to the formation of several trans–cis dimers, which supports the proposed assignments. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-01-01 | The Journal of Physical Chemistry A |