Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Gui-xia Liu; Yi-hong Ding; Ze-sheng Li; Qiang Fu; Xu-ri Huang; Chia-chung Sun; Au-chin Tang

doi:10.1039/b109758j

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Physical Chemistry Chemical Physics ◽

10.1039/b109758j ◽

2002 ◽

Vol 4 (6) ◽

pp. 1021-1027 ◽

Cited By ~ 13

Author(s):

Gui-xia Liu ◽

Yi-hong Ding ◽

Ze-sheng Li ◽

Qiang Fu ◽

Xu-ri Huang ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Transition States ◽

Harmonic Vibration ◽

Supplementary Information ◽

Vibration Frequencies ◽

High Temperature Reactions ◽

Optimized Geometries

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Structures, thermochemical properties (enthalpy, entropy and heat capacity), rotation barriers, and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxidesElectronic supplementary information (ESI) available. Structures, geometry parameters, thermochemical properties, rotation barriers and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxides. See http://www.rsc.org/suppdata/cp/b1/b111303h/Presented at the Bunsen Discussion on Formation and Degradation of Hydrocarbons in High-Temperature Reactions, Bad Herrenalb, Germany, 7–11 October, 2001.

Physical Chemistry Chemical Physics ◽

10.1039/b111303h ◽

2002 ◽

Vol 4 (15) ◽

pp. 3691-3703 ◽

Cited By ~ 42

Author(s):

Nadia Sebbar ◽

Henning Bockhorn ◽

Joseph W. Bozzelli

Keyword(s):

Heat Capacity ◽

High Temperature ◽

Supplementary Information ◽

Thermochemical Properties ◽

Bond Energies ◽

High Temperature Reactions ◽

Peroxide Bond

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Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzeneElectronic supplementary information (ESI) available: B3LYP optimized geometries (Cartesian coordinates) and total energies for compounds 1 to 9. See http://www.rsc.org/suppdata/nj/b2/b203861g/

New Journal of Chemistry ◽

10.1039/b203861g ◽

2003 ◽

Vol 27 (5) ◽

pp. 811-817 ◽

Cited By ~ 13

Author(s):

Guada Barea ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Reaction Mechanism ◽

Theoretical Study ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Total Energies ◽

Epoxidation Of Alkenes ◽

Optimized Geometries

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Theoretical study of hydrogen abstraction from dimethyl ether and methyl tert-butyl ether by hydroxyl radicalElectronic supplementary information (ESI) available: optimized structural parameters, energies, zero point energies and dipole moments for reactants, products, and transition states (Tables S1–8). See http://www.rsc.org/suppdata/cp/b1/b109970c/

Physical Chemistry Chemical Physics ◽

10.1039/b109970c ◽

2002 ◽

Vol 4 (10) ◽

pp. 1797-1806 ◽

Cited By ~ 18

Author(s):

F. Atadinç ◽

C. Selçuki ◽

L. Sari ◽

V. Aviyente

Keyword(s):

Dimethyl Ether ◽

Theoretical Study ◽

Dipole Moments ◽

Structural Parameters ◽

Hydrogen Abstraction ◽

Transition States ◽

Zero Point ◽

Supplementary Information ◽

Methyl Tert Butyl Ether ◽

Butyl Ether

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Theoretical studies of the unimolecular and bimolecular tautomerization of cytosineElectronic supplementary information (ESI) available: tables of MP2(full)/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for isolated monomers of the six low-energy tautomers of cytosine and corresponding transition states for unimolecular tautomerization; B3LYP/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for six cytosine dimers and corresponding transition states for bimolecular tautomerization. See http://www.rsc.org/suppdata/cp/b3/b315089e/

Physical Chemistry Chemical Physics ◽

10.1039/b315089e ◽

2004 ◽

Vol 6 (10) ◽

pp. 2749 ◽

Cited By ~ 56

Author(s):

Zhibo Yang ◽

M. T. Rodgers

Keyword(s):

Transition States ◽

Vibrational Frequencies ◽

Low Energy ◽

Supplementary Information ◽

Theoretical Studies ◽

Rotational Constants ◽

Optimized Geometries

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An experimental and theoretical study of the high temperature reactions of the four butyl radical isomers

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02404j ◽

2020 ◽

Vol 22 (33) ◽

pp. 18304-18319 ◽

Cited By ~ 4

Author(s):

John B. Randazzo ◽

Raghu Sivaramakrishnan ◽

Ahren W. Jasper ◽

Travis Sikes ◽

Patrick T. Lynch ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Structure Dependence ◽

Butyl Radical ◽

High Temperature Reactions

Insights into the structure dependence of butyl radicals in recombination, disproportionation and nonthermal reactions in the autoignition region.

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Understanding the puzzling chemistry of bicyclo[2.1.0]pentaneElectronic supplementary information (ESI) available: geometries, harmonic vibration frequencies, energies, and natural orbital occupancies for all stationary points discussed in the paper. See http://www.rsc.org/suppdata/ob/b3/b310676d/

Organic & Biomolecular Chemistry ◽

10.1039/b310676d ◽

2004 ◽

Vol 2 (1) ◽

pp. 103 ◽

Cited By ~ 12

Author(s):

Barry K. Carpenter

Keyword(s):

Harmonic Vibration ◽

Stationary Points ◽

Supplementary Information ◽

Vibration Frequencies ◽

Natural Orbital

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Alternate routes to sustainable energy recovery from fossil fuels reservoirs. Part 1. Investigation of high-temperature reactions between sulfur oxy anions and crude oil

Fuel ◽

10.1016/j.fuel.2021.121050 ◽

2021 ◽

Vol 302 ◽

pp. 121050

Author(s):

Xiao Jin ◽

Jia Wu ◽

Renzo C. Silva ◽

Haiping Huang ◽

Zhihuan Zhang ◽

...

Keyword(s):

High Temperature ◽

Crude Oil ◽

Energy Recovery ◽

Fossil Fuels ◽

Sustainable Energy ◽

High Temperature Reactions ◽

Alternate Routes

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Theoretical Study of Reaction Paths and Transition States on Conversion Methane into C2 Hydrocarbons Through Plasma

Chinese Journal of Chemical Engineering ◽

10.1016/s1004-9541(07)60032-9 ◽

2007 ◽

Vol 15 (1) ◽

pp. 44-50 ◽

Cited By ~ 5

Author(s):

WANG Baowei ◽

YANG Encui ◽

XU Genhui ◽

HAO Jinku

Keyword(s):

Theoretical Study ◽

Transition States ◽

Reaction Paths ◽

C2 Hydrocarbons

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A M�ssbauer study of the high temperature reactions of iron oxides with tricalcium aluminate

Journal of Materials Science ◽

10.1007/bf00550548 ◽

1980 ◽

Vol 15 (11) ◽

pp. 2795-2802 ◽

Cited By ~ 6

Author(s):

K. J. D. Mackenzie

Keyword(s):

High Temperature ◽

Iron Oxides ◽

Tricalcium Aluminate ◽

High Temperature Reactions

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Microstructural characterization of alkali metal mediated high temperature reactions in mullite based refractories

Ceramics International ◽

10.1016/j.ceramint.2009.10.018 ◽

2010 ◽

Vol 36 (2) ◽

pp. 733-740 ◽

Cited By ~ 18

Author(s):

J. Stjernberg ◽

B. Lindblom ◽

J. Wikström ◽

M.-L. Antti ◽

M. Odén

Keyword(s):

High Temperature ◽

Alkali Metal ◽

Microstructural Characterization ◽

High Temperature Reactions

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