Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods-Reference-Cited by-同舟云学术

Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods

Published:2015 Issue:5 Volume:17 Page:3142-3156
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dash Manas Ranjan¹²³⁴,Rajakumar B.¹²³⁴

Affiliation:

1. Department of Chemistry

2. Indian Institute of Technology Madras

3. Chennai 600036

4. India

Abstract

Rate coefficients for the reactions of C₂H radicals with methane (k₁), ethane (k₂), propane (k₃), ethylene (k₄), and propylene (k₅) were computed using canonical variational transition state theory (CVT) coupled with hybrid-meta density functional theory (DFT) over a wide range of temperatures from 150 to 5000 K.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04677C

Reference46 articles.

1. Detection of the N = 3-2 transition of CCH in Orion and determination of the molecular rotational constants

2. Non-adiabatic interactions in excitedC 2 H molecules and their relationship toC 2 formation in comets

3. Shock tube studies of gas phase reactions preceding the soot formation process

4. Reaction Mechanism for Arornatics Formation in a Low Pressure, Premixed Acetylene-Oxygene/Argon Flame

5. Chemistry of Acetylene Flames

Cited by 26 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A global plasma and surface model of hydrogen/methane inductively coupled discharge to analyze hydrocarbon plasma–surface interactions in extreme-ultraviolet lithography machines;Journal of Applied Physics;2024-07-22

2. Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory;ACS Earth and Space Chemistry;2024-07-03

3. CN and CCH derivatives of ethylene and ethane: Confirmation of the detection of CH₃CH₂CCH in TMC-1;Astronomy & Astrophysics;2024-06

4. Cycloaddition reaction of methylidyne radical with dipyrromethanol: quantum chemical insights into the formation of di(pyridin-2-yl)methanol;Spectroscopy Letters;2024-05-16

5. Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems;Theoretical Chemistry Accounts;2024-03-22