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Document Details
Document Type
:
Article In Journal
Document Title
:
Theoretical investigation of the photochemical reaction mechanism of cyclopropenone decarbonylation
Theoretical investigation of the photochemical reaction mechanism of cyclopropenone decarbonylation
Subject
:
Chemistry
Document Language
:
English
Abstract
:
The gas-phase decomposition mechanism of the photochemical and thermal reaction of cyclopropenone leading to carbon monoxide and acetylene has been investigated theoretically. We employed the B3LYP, MP2, and CASSCF methods with the 6-311 + G** basis set to determine the pathways and the potential energy surface (PES) of this reaction. PES minima were characterized by the absence of any imaginary frequencies and compared with the transition states that contained single imaginary frequencies. The intrinsic reaction coordinate (IRC) method was used to find the minimum energy paths in which reactants and products were connected to the transition states. Activation barrier, thermodynamic, and IRC analyses were performed using the above three methods. Our computations indicated that the decomposition of cyclopropenone proceeds through a stepwise mechanism containing two transition states (TS1 and TS2) and an intermediate. The results show that TS1, the critical transition state, determines the rate of the cyclopropenone decomposition reaction. Therefore, we employed natural bond order (NBO) calculations to probe the structure of the intermediate. The calculations showed that the intermediate has resonance structures containing a carbene and a zwitterion. Our results are in good agreement with previous theoretical and experimental studies.
ISSN
:
0026-8976
Journal Name
:
Molecular Physics
Volume
:
109
Issue Number
:
14
Publishing Year
:
1432 AH
2011 AD
Article Type
:
Article
Added Date
:
Monday, June 4, 2012
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
شعبان علي كامل الربعي
Elroby, Shabaan Ali Kamel
Researcher
Doctorate
skamel@kau.edu.sa
عثمان إبراهيم عثمان
Osman, Osman Ibrahim
Researcher
Doctorate
سعدالله قاري عزيز
Aziz, Saadullah G
Researcher
Doctorate
saziz@kau.edu.sa
Files
File Name
Type
Description
33470.pdf
pdf
Abstract
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