Search Results - "Abramenkov, Alexander V."

The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment by Godunov, Igor A, Bataev, Vadim A, Abramenkov, Alexander V, Pupyshev, Vladimir I

“…This work is devoted to investigation of the known problem of the discrepancy between the experimental and theoretical values for the barrier to internal…”
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Isotopic shifts versus potential energy distribution? by Panchenko, Yurii N., Bock, Charles W., Abramenkov, Alexander V.

“…► Isotopic shifts facilitate the correct assignment of calculated vibrational wavenumbers. ► Analogs of the Duschinsky matrix enable the mutual co-assignment…”
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Comment on the assignments of some vibrational bands of oxalyl fluoride by Panchenko, Yurii N., Bock, Charles W., Abramenkov, Alexander V.

“…In view of existing contradictory assignments of the symmetrical stretching vibrations associated with the formal C–C and C–F bonds of trans/ cis oxalyl…”
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Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene by Panchenko, Yurii N., Bock, Charles W., De Maré, George R., Abramenkov, Alexander V.

“…An analysis of the results of the fluorescence spectrum investigation of all-trans-deca-1,3,5,7,9-pentaene and t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene in an…”
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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XI. Secondary periodicity by Panchenko, Yurii N., Abramenkov, Alexander V., De Maré, George R.

“…Regularities of changes in the structural parameters and vibrational wavenumbers for certain moieties of the title compounds are presented. The optimized…”
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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XII. 1,2-Di- tert-butyl-3,3-dimethylcyclopropene by de Meijere, Armin, Sokolov, Viktor V., Yufit, Dmitry S., Panchenko, Yurii N., De Maré, George R., Abramenkov, Alexander V., Lokshin, Boris V., Senyavin, Vladimir M.

“…The synthesis of 1,2-di- tert-butyl-3,3-dimethylcyclopropene ( I) is performed and its IR and Raman spectra are measured. Optimized geometries of I are…”
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Structures and vibration spectra of the Ci and C2 conformers of gauche,Trans,trans,Trans, gauche-octa-1,3,5,7-tetraene by Panchenko, Yurii N., Abramenkov, Alexander V.

“…The recent vibrational analysis of the experimental IR spectra of the non-planar gauche,Trans,trans,Trans,gauche possible rotational isomers of…”
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Structures and vibration spectra of the C sub(i) and C sub(2) conformers of gauche,Trans,trans,Trans, gauche-octa-1,3,5,7-tetraene by Panchenko, Yurii N, Abramenkov, Alexander V

“…The recent vibrational analysis of the experimental IR spectra of the non-planar gauche,Trans,trans,Trans,gauche possible rotational isomers of…”
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Structures and vibration spectra of the C i and C 2 conformers of gauche,Trans,trans,Trans, gauche- octa-1,3,5,7-tetraene by Panchenko, Yurii N., Abramenkov, Alexander V.

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Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S0) and excited (S1) electronic states by Koroleva, Lidiya A., Abramenkov, Alexander V., Krasnoshchekov, Sergey V., Korolyova, Alexandra V., Bochenkova, Anastasia V.

“…The potential functions of internal rotation V(φ) (PFIR) of methacryloyl fluoride (MAF) in the ground (S0) and excited (S1) electronic states were…”
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Structure and conformational dynamics of formamide molecule in the ground and lowest excited electronic states by Tukachev, Nickita V., Bataev, Vadim A., Abramenkov, Alexander V., Godunov, Igor A.

“…[Display omitted] •3 pairs of equivalent conformers exist in S1 and T1 states of formamide.•Vibrational coupling is described in all three electronic…”
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Identification of the high-energy conformer of octa-1,3,5,7-tetraene detected in the one-photon excitation fluorescence spectrum by Panchenko, Yurii N., Bock, Charles W., Abramenkov, Alexander V., Larkin, Joseph D.

“…Scaled quantum-mechanical force field (SQM-FF) vibrational analyses at the HF/6-31G//HF/6-31G computational level of the gauche , Trans , trans , Trans , trans…”
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Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene) by Panchenko, Yurii N., Bock, Charles W., Larkin, Joseph D., Abramenkov, Alexander V., Kühnemann, Frank

“…The ab initio-based, scaled quantum-mechanical molecular force field (SQM-FF) analysis of the vibrational spectra of the s-trans and s-gauche conformers of…”
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Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene by Panchenko, Yurii N., Bock, Charles W., Larkin, Joseph D., Abramenkov, Alexander V.

“…In connection with the appearance of new experimental vibrational data on the high-energy rotational isomer of 2,3-dimethylbuta-1,3-diene ( I ) in a…”
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Structure and conformational dynamics of the dicyclopropyl ketone in the ground electronic state by Rastoltseva, Ekaterina V., Bataev, Vadim A., Abramenkov, Alexander V., Pupyshev, Vladimir I., Godunov, Igor A.

“…Geometric parameters, harmonic and anharmonic vibrational frequencies, conformer energy differences and barriers to internal rotation were obtained for…”
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Effect of molecular geometry relaxation on the potential energy function of internal rotation by De Mare, George R, Panchenko, Yu. N, Abramenkov, A. V

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