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Density Functional Theory Calculations For MethylBenzene Molecules group

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 احسان ضياء جواد البيرماني 20/09/2012 10:37:11
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Density Functional Theory Calculations For MethylBenzene Molecules group

A. H. Raheem*, K.J.AL-Shejyri**& Ehssan D. Al-bermany***
*Physics department, Science College, Kufa University -Iraq.
**Physics department, Science College, ALMustansiriya University -Iraq
*** Physics department, Education College for Pure Science, Babylon University -Iraq

Abstract
Electronic properties for nitrobenzene molecules have been studied using three parameters Lee-Yang-Parr density functional theory with 6-31G** basis sets. The optimized structures and electronic properties calculations for the studied molecules have been performed using Gaussian 09 program. This study includes benzene molecule calculations for comparison and study the addition effect of methyl as a side group on the electronic properties of benzene. The results show that the energy gaps for methlbenzene molecules group is less than that for benzene.
Keywords: DFT, Ionization potential, electron affinity, energy gap,.

Introduction
Aromatic compounds are important in industry and play key roles in the biochemistry of all living things [1], methyl-substituted on aromatic molecules are members of a class of environmental contaminants found in airborne particulate matter, fossil fuel combustion products, coal fly ash, cigarette smoke, and vehicular emissions, formed by reactions of aromatic molecules with nitrogen oxide [2]. There are many organic materials show useful field effect transistor performance, which can be characterized by their carrier mobility and on/off current ratios [3, 4]. Many studies on cyclic oligomers have been reported both experimentally and theoretically [5, 6], in [7] the substituent effects of oligomers such as oligothiophene, oligopyrrole and oligofuran are discussed in terms of reorganization energy. Also, [8] studied the geometric and electronic properties for cynothiophene oligomers as a prototype of an organic conducting polymer using ab initio and DFT [9], they showed that the cyno group generally reduced the band gap with variation of the substitution position.
Methylbenzene molecules group are aromatic compounds possessing the ring structure of benzene or other molecular structures that resemble benzene in electronic configuration and chemical behavior. These compounds are manufactured on a large scale for use in high octane gasoline and in the production of polymers, insecticides, detergents, dyes and many miscellaneous chemicals[10]. There are many compounds that, at first appearance, bear little resemblance to benzene, but have a basic similarity in electronic configuration, and they are aromatic, too[11, 12]. Benzene was formed from a six membered carbon ring with alternating single and double bonds, was developed by Kekule [13]. The model for benzene consists of two resonance forms, which corresponds to the double and single bonds switching positions[14].
In present work, density functional theory has been performed to study the electronic properties of the nitrobenzene molecules to determine the effects of the substituent groups and evaluation of their infrared spectrum.


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  • , Ionization potential, electron affinity, energy gap,.

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