Search Results - "Panchenko, Yurii N."

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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s-trans-1,3-Butadiene and Isotopomers:  Vibrational Spectra, Scaled Quantum-Chemical Force Fields, Fermi Resonances, and C−H Bond Properties by McKean, Donald C, Craig, Norman C, Panchenko, Yurii N

“…Quadratic quantum-chemical force fields have been determined for s-trans-1,3-butadiene using B3LYP and MP2 methods. Basis sets included 6-311++G**, cc-pVTZ,…”
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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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Structure of the High-Energy Conformer of 1,3-Butadiene by De Maré, George R, Panchenko, Yurii N, Vander Auwera, Jean

“…The experimental vibrational frequencies of s-trans-1,3-butadiene, for which the assignments are well-established, are used to determine the scale factors for…”
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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 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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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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Vibrational co-assignment of the calculated frequencies in the ground and two lowest excited electronic states by Panchenko, Yurii N.

“…The feasibility of co-assignments of the vibrational frequencies in the ground and T1 and S1 excited electronic states has been demonstrated for trans-C2O2F2…”
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Testing the Validity of Scaling the Quantum Mechanical Molecular Force Fields for Rotational Isomers by Panchenko, Yurii N, De Mare, George R, Pupyshev, Vladimir I

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Vibrational spectra and scaled quantum-mechanical molecular force fields by Panchenko, Yurii N.

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An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O by De Mare, George R, Panchenko, Yurii N, Bock, Charles W

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MP2/6-31G//MP2/6-31G Vibrational Assignments of the s-trans and s-cis Rotamers of 2-Fluoropropenoyl Fluoride, CH2:CFCF:O by De Mare, George R, Panchenko, Yurii N

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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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Philosophy of scaling the quantum mechanical molecular force field versus philosophy of solving the inverse vibrational problem by Panchenko, Yurii N., De Maré, George R.

“…The peculiarities characterising the traditional approach used in calculational vibrational spectroscopy and the approach based on using scaled quantum…”
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Methods of scaling quantum mechanical molecular force fields by Panchenko, Yurii N.

“…A comparative analysis of various methods of empirical scaling of the quantum mechanical harmonic molecular force fields has been performed. The Pulay method…”
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