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Equilibrium mixture of the triisopropylbenzenes: A combined experimental and DFT study

Paper ID Volume ID Publish Year Pages File Format Full-Text
52694 46881 2009 4 PDF Available
Title
Equilibrium mixture of the triisopropylbenzenes: A combined experimental and DFT study
Abstract

The isomer content of triisopropylbenzenes (TIPB) in equilibrium mixture was found experimentally based on equilibration experiments starting with both mixture of isopropylated benzenes rich in 1,2,4-TIPB isomer and the distillate rich in 1,3,5-TIPB. It was shown that the equilibrium content of TIPB isomers can be well evaluated based on the Gibbs energies calculated at the B3PW91/6-311++G∗∗ level, whereas well established thermochemical group-contribution approaches failed in estimation of the TIPB equilibrium populations.

Keywords
Triisopropylbenzenes, isomer; Population; DFT; Thermodynamic equilibrium
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Equilibrium mixture of the triisopropylbenzenes: A combined experimental and DFT study
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 10, Issue 12, 25 June 2009, Pages 1595–1598
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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