0000000000276613

AUTHOR

Mia Melavuori

showing 3 related works from this author

Conformation resolved induced infrared activity: trans- and cis-formic acid isolated in solid molecular hydrogen

2011

We report combined experimental and theoretical studies of infrared absorptions induced in solid molecular hydrogen by different conformers of formic acid (HCOOH, FA). FTIR spectra recorded in the H(2) fundamental region (4120-4160 cm(-1)) reveal a number of relatively strong trans-FA induced Q-branch absorptions that are assigned by studying both FA-doped parahydrogen (pH(2)) and normal hydrogen (nH(2)) samples. The induced H(2) absorptions are also studied for HCOOD doped nH(2) crystals for both the trans and cis conformers that show resolvable differences. Samples containing90% of the higher energy cis-HCOOD conformer are produced by in situ IR pumping of the OD stretching overtone of tr…

FormatesHydrogenInfrared RaysInfraredFormic acidOvertoneMolecular ConformationAnalytical chemistryAb initiochemistry.chemical_element010402 general chemistrySpin isomers of hydrogen01 natural scienceschemistry.chemical_compound0103 physical sciencesPhysical and Theoretical ChemistryConformational isomerismta116010304 chemical physicsStereoisomerism0104 chemical scienceschemistryQuantum TheoryPhysical chemistryIsomerizationHydrogenThe Journal of Physical Chemistry A
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Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation

2012

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 …

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 statevetysidosThe Journal of Physical Chemistry A
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Matrix-isolation and ab initio study of the complex between formic acid and xenon

2012

Abstract We report on the identification of the complexes of formic acid (FA) and Xe in an argon matrix. The geometries, interaction energies, reaction barriers, and vibrational spectra of the FA⋯Xe complexes are calculated at the MP2 level of theory. The calculations reveal four structures for the trans-FA⋯Xe complex and four structures for the cis-FA⋯Xe complex. In the experiments, two structures of the trans-FA⋯Xe complex are observed after deposition of FA/Xe/Ar matrices, with and without OH⋯Xe interaction (H-bonded and non-H-bonded structures). The cis-FA⋯Xe complex was synthesized by vibrational excitation of the non-H-bonded trans-FA⋯Xe complex. The non-H-bonded and H-bonded structur…

Argon010304 chemical physicsHydrogen bondFormic acidOrganic ChemistryMatrix isolationAb initiochemistry.chemical_element010402 general chemistry01 natural sciences0104 chemical sciencesAnalytical ChemistryInorganic Chemistrychemistry.chemical_compoundMonomerXenonchemistryComputational chemistry0103 physical sciencesPhysical chemistryta116SpectroscopyExcitationJournal of Molecular Structure
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