Development of Predictive Models of the Kinetics of a Hydrogen Abstraction Reaction Combining Quantum-Mechanical Calculations and Experimental Data

Aikaterini Diamanti; Claire S. Adjiman; Patrick M. Piccione; Anita M. Rea; Amparo Galindo

doi:10.1021/acs.iecr.6b03443

Development of Predictive Models of the Kinetics of a Hydrogen Abstraction Reaction Combining Quantum-Mechanical Calculations and Experimental Data

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.6b03443 ◽

2017 ◽

Vol 56 (4) ◽

pp. 815-831 ◽

Cited By ~ 4

Author(s):

Aikaterini Diamanti ◽

Claire S. Adjiman ◽

Patrick M. Piccione ◽

Anita M. Rea ◽

Amparo Galindo

Keyword(s):

Experimental Data ◽

Predictive Models ◽

Hydrogen Abstraction ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Abstraction Reaction ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 +•OH → HO2 + H2O

International Journal of Chemical Kinetics ◽

10.1002/kin.20102 ◽

2005 ◽

Vol 37 (8) ◽

pp. 502-514 ◽

Cited By ~ 10

Author(s):

F. Atadinç ◽

H. Günaydin ◽

A. S. Özen ◽

V. Aviyente

Keyword(s):

Hydrogen Abstraction ◽

Quantum Mechanical ◽

Abstraction Reaction ◽

Mechanical Approach ◽

Quantum Mechanical Approach ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.12.019 ◽

2014 ◽

Vol 1029 ◽

pp. 91-98 ◽

Cited By ~ 7

Author(s):

Peng Zhu ◽

Li-ling Ai ◽

Hui Wang ◽

Jing-yao Liu

Keyword(s):

Hydrogen Abstraction ◽

Oh Radicals ◽

Theoretical Studies ◽

Abstraction Reaction ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C2H3 with CH3F

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201204112 ◽

2012 ◽

Vol 28 (07) ◽

pp. 1623-1629 ◽

Cited By ~ 2

Author(s):

FENG Li-Xia ◽

◽

JIN Ling-Xia ◽

WANG Wei-Na ◽

WANG Wen-Liang ◽

...

Keyword(s):

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Mechanism and Kinetics of Methane Combustion, Part I: Thermal Rate Constants for Hydrogen-Abstraction Reaction of CH4 + O(3P)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b12125 ◽

2017 ◽

Vol 121 (11) ◽

pp. 2209-2220 ◽

Cited By ~ 6

Author(s):

Ya Peng ◽

Zhong’an Jiang ◽

Jushi Chen

Keyword(s):

Rate Constants ◽

Hydrogen Abstraction ◽

Methane Combustion ◽

Thermal Rate Constants ◽

Abstraction Reaction ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3C(O)OCH2CH3 with OH radicals

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2015.05.014 ◽

2015 ◽

Vol 176 ◽

pp. 61-70 ◽

Cited By ~ 3

Author(s):

Peng Zhu ◽

Xue-mei Duan ◽

Jing-yao Liu

Keyword(s):

Hydrogen Abstraction ◽

Oh Radicals ◽

Theoretical Studies ◽

Abstraction Reaction ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp3): First-Principles Predictions Using the Reaction Class Transition State Theory

The Journal of Physical Chemistry A ◽

10.1021/jp021265y ◽

2003 ◽

Vol 107 (8) ◽

pp. 1138-1147 ◽

Cited By ~ 46

Author(s):

Shaowen Zhang ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

First Principles ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Abstraction Reaction ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical

Chemical Physics Letters ◽

10.1016/j.cplett.2006.07.007 ◽

2006 ◽

Vol 428 (1-3) ◽

pp. 42-48 ◽

Cited By ~ 17

Author(s):

Gerald C. Tiu ◽

Fu-Ming Tao

Keyword(s):

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Kinetics of hydrogen abstraction reaction between trifluoromethyl formate and OH radical: A theoretical investigation

International Journal of Chemical Kinetics ◽

10.1002/kin.10077 ◽

2002 ◽

Vol 34 (8) ◽

pp. 500-507 ◽

Cited By ~ 8

Author(s):

Asit K. Chandra ◽

Shingo Urata ◽

Tadafumi Uchimaru ◽

Masaaki Sugie ◽

Akira Sekiya

Keyword(s):

Theoretical Investigation ◽

Hydrogen Abstraction ◽

Oh Radical ◽

Abstraction Reaction ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Mechanism and rate coefficients of the gas phase OH hydrogen abstraction reaction from asparagine: a quantum mechanical approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00388-3 ◽

2002 ◽

Vol 617 (1-3) ◽

pp. 77-86 ◽

Cited By ~ 22

Author(s):

Annia Galano ◽

J.Raúl Alvarez-Idaboy ◽

Graciela Bravo-Pérez ◽

Ma.Esther Ruiz-Santoyo

Keyword(s):

Gas Phase ◽

Hydrogen Abstraction ◽

Rate Coefficients ◽

Quantum Mechanical ◽

Abstraction Reaction ◽

Mechanical Approach ◽

Quantum Mechanical Approach ◽

Hydrogen Abstraction Reaction

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Rate coefficients and mechanism of the gas phase OH hydrogen abstraction reaction from serine: a quantum mechanical approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00140-4 ◽

2003 ◽

Vol 629 (1-3) ◽

pp. 165-174 ◽

Cited By ~ 17

Author(s):

Annia Galano ◽

J.Raúl Alvarez-Idaboy ◽

Armando Cruz-Torres ◽

Ma.Esther Ruiz-Santoyo

Keyword(s):

Gas Phase ◽

Hydrogen Abstraction ◽

Rate Coefficients ◽

Quantum Mechanical ◽

Abstraction Reaction ◽

Mechanical Approach ◽

Quantum Mechanical Approach ◽

Hydrogen Abstraction Reaction

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