Eugene Kryachko - Academia.edu (original) (raw)
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University of Malaya, Malaysia
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Papers by Eugene Kryachko
Chemical Physics Letters, 2010
The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H 2 O, glyox... more The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H 2 O, glyoxal-HF, acrolein-H 2 O, and acrolein-HF, are investigated within the MP2/aug-cc-pVTZ computational approach. It is demonstrated that the calculated blue shifts of the C-H stretching frequencies in the glyoxal-H 2 O complexes are only indirectly pertinent to hydrogen bonding to the C-H group. The comparison with the glyoxal-HF and the acrolein-HF complexes reveals that these blue shifts are a direct consequence of a negative intramolecular coupling between vicinal C@O and C-H bonds in the aldehyde groups of isolated glyoxal and acrolein molecules. To support this interpretation, the halogen-bonded complexes glyoxal-BrF and acrolein-BrF are discussed.
We propose the concept of molecular structural or shape negative and positive response and develo... more We propose the concept of molecular structural or shape negative and positive response and develop it within the molecular force field ansatz using the graph theory.
Chemical Physics Letters, 2010
The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H 2 O, glyox... more The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H 2 O, glyoxal-HF, acrolein-H 2 O, and acrolein-HF, are investigated within the MP2/aug-cc-pVTZ computational approach. It is demonstrated that the calculated blue shifts of the C-H stretching frequencies in the glyoxal-H 2 O complexes are only indirectly pertinent to hydrogen bonding to the C-H group. The comparison with the glyoxal-HF and the acrolein-HF complexes reveals that these blue shifts are a direct consequence of a negative intramolecular coupling between vicinal C@O and C-H bonds in the aldehyde groups of isolated glyoxal and acrolein molecules. To support this interpretation, the halogen-bonded complexes glyoxal-BrF and acrolein-BrF are discussed.
We propose the concept of molecular structural or shape negative and positive response and develo... more We propose the concept of molecular structural or shape negative and positive response and develop it within the molecular force field ansatz using the graph theory.