Computational Modelling of the Mechanisms, Kinetics and Thermodynamics of Pyrolysis of Isobutyl Bromide in the Gas-phase
Journal Title: Chemical Science International Journal - Year 2017, Vol 18, Issue 4
Abstract
The kinetics, mechanisms and thermodynamics of the gas-phase pyrolysis of isobutyl bromide at 623 K was carried out using Density Functional Theory modelling with B3LYP at 6-311++G (2df, 2 p) level method of calculation. Calculations showed that the reaction is a unimolecular reaction and the pyrolytic reaction proceeds through a four-centered cyclic transition state that involved a C1-H2 and C3-Br9 bond breaking and H2-Br9 bond making. The calculated data [∆Hreaction(48.08 kJ/mol), ∆H* (205.35 kJ/mol), Ea (210.35 kJ/mol), log A (13.86), rate, k (1.67 x 10-4 s-1)] obtained at 623 K are in agreement with experimental calculated results at 693 K [∆Hreaction(58.61 kJ/mol), ∆H*(204.83 kJ/mol), Ea (211.01 kJ/mol), log A(13.10), rate, k (1.52 x 10-4 s-1)] results.
Authors and Affiliations
Olubunmi Omolara Adeboye
Keywords
Related Articles
- EP ID EP319599
- DOI 10.9734/CSIJ/2017/30922
- Views 114
- Downloads 0
A Modified Poly (Trimethylene Terephthalate) Used for Fused Deposition Modeling: Synthesis and Application
This paper presents the synthesis and application of a modified poly (trimethylene terephthalate) for Fused deposition modeling process. Five samples(S1-S5) of poly(trimethylene terephthalate-co-isophthalate-co-seacate)...
Evaluation of Some Microbiological and Physico-chemical Composition of Domestic Wastewater in Rivers and Bayelsa States
Aims: This research study aims at ascertaining the inhibitive contributions of these domestic effluents even as they flow from drains into the rivers. Study Design: The microbiological and physico-chemical composition o...
Physico-chemical, Heavy Metals and Radioisotope Concentratios in Underground Water from Kaduna, Kafanchan and Zaria Senatorial Areas of Kaduna State, Nigeria
The Physico-chemical parameters heavy metals and radioisotopes were analysed in drinking water collected from selected wells in three senatorial areas (Kaduna, Kafanchan and Zaria) in Kaduna state. The water samples were...
Heavy Metals Presence in Some Vegetables and Crops Harvested From Farms in Ebocha, Egbeda and Igbo-Etche in Rivers State, Nigeria
Studies of the presence of heavy metals were carried out on some vegetables and crops harvested from farms in Ebocha, Egbeda and Igbo-Etche in Rivers State, Nigeria. These farms are located in communities where oil explo...
Drying Kinetics and Modelling of Mass Transfer in Thin Layer Convective Drying of Pineapple
The aim of the investigation was to study the drying characteristics of pineapple at different temperatures of 55, 60, 65, 70 and 75°C with 1.5 m/s constant air velocity. In the present study, the best drying model was s...