alexa DFT Study On The Mechanism Of Alkylation Reaction Between Isobutane And 2-butene Catalyzed By Chloroaluminate ILs
ISSN:2157-7463

Journal of Petroleum & Environmental Biotechnology
Open Access

Like us on:
OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Share This Page

Additional Info

Loading
Loading Please wait..
 

World Congress on Petrochemistry and Chemical Engineering
November 18-20, 2013 Hilton San Antonio Airport, TX, USA

Daxi Wang, Peng Wang, Jingjiang Liu, Chunming Xu, Jinsen Gao and Xinghua Liu
Accepted Abstracts: J Pet Environ Biotechnol
DOI: 10.4172/2157-7463.S1.004
Abstract
The mechanism of C4 alkylation reactions catalyzed by choroaluminate ILs is studied by quantum chemical methods, with the Gaussian 03w using DFT B3LYP method, at 6-31G* basis set level. It is found that Al 2 Cl 7 - is the catalytically active component, and AlCl 3 is the final catalytically active center in the Lewis acid. 2,2,3-TMP from the reaction between tert-butyl action and 2-butene is the product controlled by kinetics, while 2,2,4-TMP is the product controlled by thermodynamics with greater yield. And the main reaction mechanism between isobutane and 2-butene catalyzed by ionic liquid Et 2 NH-Al 2 Cl 7 is as follows: I. Chain initiation: the -electrons of 2-butene and AlCl 3 can form a stable ADC complex catalyzed by ionic liquid [(C 2 H 5 ) 3 NH] Al 2 Cl 7 . AlCl 4 - and cations are combined to form the neutral organic salts. The formation of ADC complex is a spontaneous process. II. Chain propagation: the ADC complex can act with isobutane to extract hydrogen and form tert-butyl cation. The activation energy of the reaction is 54.26kJ/mol, which is means the reaction can easily occur. The tert-butyl cation acts with the double bond of 2-butene, forming a three-membered ring carbon onium ion which can rearrange to form 2,2,3-TMP + ; while the 2,2,3-TMP+, through a methyl shift, rearranges to generate 2,2,4-TMP + which is relatively more stable with a low energy. III. Chain termination: 2,2,4-TMP + captures another H- from isobutane to form 2,2,4-TMP and tert-butyl cation, termination the chain termination reaction. IV. Circular reaction: The above product tert-butyl cation acts with 2-butene to generate another 2,2,3-TMP + . After rearrangement it can act with isobutane and circular reaction continues until the reaction completes. The results can explain the experimental phenomena very well
image PDF   |   image HTML
 

Relevant Topics

Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords