The study of rearrangement of 3-phenyl-1-propyl radical by ab initio method

Sohrabi, B. and Dadfar, O. (2008) The study of rearrangement of 3-phenyl-1-propyl radical by ab initio method. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

The emission of aromatics via commercial fuels is due to their intrinsic toxicity, also, the formation of the other toxics from aromatics oxidation in troposphere [1]. n- propylbenzene is an aromatic component that can be found in some commercial fuels like Gasoline, diesel fuel and kerosene [2]. The oxidation of n-propylbenzene produce some radical component that can make corrosion in cylinders, have toxicity and so dangerous effects in nature with emission in troposphere and stratosphere and ozone layer and also creating changes in some component of organic systems. One of them is 3-phenyl-1-propyl radical (Fig.1) [2]. In a consideration to its structure, a rearrangement is possible for stabilizing of radical. And these stabilized radicals damage cylinders and also this created radical is more stable and it can be more harmful than primary radical in nature. This rearrangement produces benzyl radical and ethylene (Fig. 2) [2]. So in this article, we investigated this rearrangement in calculation aspect. We used Gaussian 98 [3] software to calculate some properties of this rearrangement such as OH, OS and also bound-lengths and angles in reactant and products. In this calculation, we use B3LYP level of theory with the 6-311++G** basis set for optimized geometry. In addition we suggest a transition state for this rearrangement (Fig. 3). We reported its properties such as OH, OS and bound-lengths, angles. In this calculation, we use QST2 and QST3 methods with 6-311++G** basis set.

Item Type: Conference or Workshop Item (Paper)
Persian Title: The study of rearrangement of 3-phenyl-1-propyl radical by ab initio method
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:29
Last Modified: 17 Jun 2019 05:29
URI: http://repository.uma.ac.ir/id/eprint/6813

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