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Titolo:
Hydrogen abstraction rates via density functional theory
Autore:
Susnow, RG; Dean, AM; Green, WH;
Indirizzi:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139MIT, Dept Chem Engn, Cambridge, MA 02139 USA Exxon Res & Engn Co, Annandale, NJ 08801 USA Exxon Res & Engn Co Annandale NJ USA 08801 gn Co, Annandale, NJ 08801 USA
Titolo Testata:
CHEMICAL PHYSICS LETTERS
fascicolo: 2-4, volume: 312, anno: 1999,
pagine: 262 - 268
SICI:
0009-2614(19991022)312:2-4<262:HARVDF>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
BASIS-SETS; TRANSITION-STATES; APPROXIMATION; ENERGIES; KINETICS; ATOMS; MOLECULES; EXCHANGE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Green, WH MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139 t Chem Engn, Cambridge, MA 02139 USA
Citazione:
R.G. Susnow et al., "Hydrogen abstraction rates via density functional theory", CHEM P LETT, 312(2-4), 1999, pp. 262-268

Abstract

Accurate estimates of hydrogen-abstraction rate constants are critical fordetailed kinetic models. These reactions usually show curved Arrhenius plots, making extrapolations from low temperature measurements to combustion and pyrolysis conditions difficult. Conventional high-accuracy quantum-chemistry techniques are not feasible for the large molecules of technological interest. Hen we present rate estimates made using the less CPU intensive density functional theory (DFT) for abstractions from ethane, formaldehyde, and formic acid by CH3. Comparison with experiment indicates that pre-exponential factors and even the curvature of the Arrhenius plots are accurately predicted by transition-state theory using DFT parameters. This allows accurate rate extrapolations over a broad temperature range. (C) 1999 Elsevier Science B.V. All rights reserved.

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Documento generato il 18/09/20 alle ore 19:56:55