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Conformational Behavior of Cyanoacetic Acid: A Combined Matrix Isolation Fouri...
Reva, Igor D.; Stepanian, Stepan G.; Adamowicz, Ludwik; Fausto, RuiThis work reports the first experimental study of the cyanoacetic acid (CAA) monomer. Samples of CAA were isolated in low-temperature argon, krypton, and xenon matrixes and characterized using FTIR spectroscopy. Annealing experiments revealed the presence of different conformers in the matrixes. The direct interconversion of the gauche−cis (gc) into the cis−cis (cc) conformer was observed upon annealing of matr...
Combined FTIR Matrix Isolation and Ab Initio Studies of Pyruvic Acid: Proof fo...
Reva, Igor D.; Stepanian, Stepan G.; Adamowicz, Ludwik; Fausto, RuiThe molecular structure of pyruvic acid was investigated by matrix isolation FTIR spectroscopy, density functional theory (DFT), and ab initio calculations performed at the RHF, MP2, MP4(SDQ), and CCSD(T) levels of theory with the aug-cc-pVDZ basis set. In these calculations, the geometries of the three lowest energy conformers of pyruvic acid were fully optimized at the DFT/B3LYP/aug-cc-pVDZ and MP2/aug-cc-pVD...
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