Search Results - "De Maré, George R."

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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Energies of selected conformers/rotamers of the unsubstituted linear polyenes C 2 n H 2 n +2 : Results at the B3LYP/6-311++G( d,p ) ( n  = 2–14) and MP2(FC)/aug-cc-pVDZ ( n  = 2–7) computational levels by De Maré, George R., Bock, Charles W.

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Energies of selected conformers/rotamers of the unsubstituted linear polyenes C2nH2n+2: Results at the B3LYP/6-311++G(d,p) (n = 2–14) and MP2(FC)/aug-cc-pVDZ (n = 2–7) computational levels by De Maré, George R., Bock, Charles W.

“…Total molecular energies (Etot), zero point energies (EZPE), thermal corrections (Eth) to 298 K, and relative energies (Erel) are given for a data set of more…”
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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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The structure and C C vibrational frequencies of the all- trans polyenes C 2 n H 2 n +2 ( n  = 2 − 15), C 2 n H 2 n (Me) 2 ( n  = 2 – 13), and C 2 n H 2 n ( tert -Butyl) 2 ( n  = 2 – 5): Computational results by De Maré, George R., Rao, Niny Z., Bock, Charles W.

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The structure and CC vibrational frequencies of the all-trans polyenes C2nH2n+2(n = 2 − 15), C2nH2n(Me)2(n = 2 – 13), and C2nH2n(tert-Butyl)2(n = 2 – 5): Computational results by De Maré, George R., Rao, Niny Z., Bock, Charles W.

“…Carbon-carbon bond lengths and CC vibrational frequencies are reported for the linear, all-trans unsubstituted C2nH2n+2 (n = 2 – 15), methyl capped C2nH2nMe2…”
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The 213.8-nm photochemistry of gaseous 1,3-butadiene and the structure of some C3H3 radicals by Collin, Guy J, Deslauriers, Helene, De Mare, George R, Poirier, Raymond A

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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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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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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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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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Properties of the phosphorus oxide radical, PO, its cation and anion in their ground electronic states: comparison of theoretical and experimental data by Moussaoui, Yahia, Ouamerali, Ourida, De Maré, George R.

“…Experimental and theoretical data for the phosphorus oxide radical (PO), its cation (PO + ) and anion (PO − ) in their electronic ground states are reviewed…”
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Ab initio study of the reactions: Ethylene → H + vinyl, propylene → methyl + vinyl, and propylene → H + propen-2-yl by Moussaoui, Yahia, De Maré, George R.

“…The first C–H bond dissociation energy ( D 0 ) of ethylene is calculated using the Generalized-Valence-Bond-Perfect Pairing (GVB-PP) and coupled cluster (CCSD…”
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Some aspects of scaling the molecular quantum mechanical force field by Pupyshev, Vladimir I., Stepanov, Nikolai F., Krasnoshchiokov, Sergei V., De Maré, George R., Panchenko, Yurii N.

“…Some aspects of the scaling method for empirical correction of theoretical quantum mechanical molecular force fields are considered. These are: (i)…”
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Theoretical characterization of the thermodynamics of the photoisomerizations of ethylene and propylene by Evleth, Earl M., De Maré, George R., Cao, Heng Z., Collin, Guy J.

“…A number of structures which may play a role in the thermal and triplet photochemistry of ethylene and propylene are calculated using ab initio methods. The…”
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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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Isomerization of unsaturated radicals. VI. Isomerization of 3-cyclopenlenyl and pentamethylene radicals by Maré, George R. De, Deslauriers, Hélène, Collin, Guy J.

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Effect of molecular geometry relaxation on the potential energy function of internal rotation. [Erratum to document cited in CA116(12):113940p] by De Mare, George R, Panchenko, Yu. N, Abramenkov, A. V

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