Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation
Marushkevich, K., Khriachtchev, L., Räsänen, M., Melavuori, M., & Lundell, J. (2012). Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation. The Journal of Physical Chemistry A, 116(9), 2101-2108. https://doi.org/10.1021/jp209714e
Published inThe Journal of Physical Chemistry A
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.
ISSN Search the Publication Forum1089-5639
Publication in research information system
MetadataShow full item record
Showing items with similar title or keywords.
Solid state conformational behavior and interactions of a series of aromatic oligoamide foldamers Suhonen, Aku (University of Jyväskylä, 2016)The topic of this thesis is aromatic oligoamide foldamers. The literary review of the thesis discusses the general features of foldamers and their design and then focuses on the specific examples of aromatic oligoamide ...
VUV-diagnostics of low temperature hydrogen plasmas Komppula, Jani (University of Jyväskylä, 2015)
Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study Cukras, Janusz; Ahokas, Jussi M.E.; Lundell, Jan (Elsevier, 2020)Vibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the ...
Experimental and computational studies of unconventional main group compounds : stable radicals and reactive intermediates Hurmalainen, Juha (University of Jyväskylä, 2017)Ever since their discovery, radicals have intrigued the minds of experimental and theoretical chemists alike. While the vast majority of radicals are transient species, a large number of stable and persistent radicals ...
Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2023)Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers ...