The Mechanisms, Kinetics and Thermodynamics of the Gas-phase Pyrolysis of sec-butyl Bromide: A Computational Approach
International Research Journal of Pure and Applied Chemistry · pp. 1–10 · Published 5 Mar 2018
10.9734/IRJPAC/2018/33590Abstract
The mechanisms, kinetics and thermodynamics of the gas-phase pyrolysis of sec-butyl bromide at 623K was carried out using Density Functional Theory (DFT) with B3LYP at 6-311++G (2df, 2p) level method. The result showed that the pyrolysis of sec-butyl bromide proceeds through a four-membered cyclic transition state which involved a C10-H11 and C8-Br14 bond breaking and Hx-Br14 (Hx= H11, H6 and H7 for n-butene, trans and cis-2-butene) bond making. The calculated data [∆H* (179.28, 178.96 and 181.83 kJ/mol), Ea (184.46, 184.15 and 187.01 kJ/mol), logA (13.73, 13.11 and 13.67)] obtained are closer to experimental results [∆H* (178.19, 185,31 and 189.50kJ/mol), Ea (183.38, 190.49 and 194.68 kJ/mol), logA (12.60, 13.10 and 13.50) for n-butene, trans-2-butene and cis-2-butene respectively].
Cited by 0
No indexed citations yet.
Related research
- Kinetics of Enzymatic Hydrolysis of Southeast Sulawesi Sago Starch — shares topic coverage
- Kinetics and Mechanism of the Adsorption of Methylene Blue from Aqueous Solution onto Turkish Green Clay — shares topic coverage
- Kinetics of Powder-Free Laboratory Examination Gloves at 345°C and 405°C by Thermogravimetric Analysis — shares topic coverage
- Kinetics of Powder-Free Laboratory Examination Gloves at 323°C and 408°C by Thermogravimetric Analysis — shares topic coverage
- Anthocyanin Degradation and Colour Kinetics of Cornelian Cherry Concentrate — shares topic coverage
Article metrics
Real usage data collected on this platform.
0
Page views
0
PDF downloads
0
Outbound clicks
0
Citations
Views by country
Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".
No views recorded yet.
Traffic sources
Referring site, by host.
No traffic recorded yet.
Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.