دانلود مقاله The Interaction Energy Calculations Between glycoluril molecular Clip and BenzoiqueAcid Derivatives Using DFT Calc
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بخشی از متن دانلود مقاله The Interaction Energy Calculations Between glycoluril molecular Clip and BenzoiqueAcid Derivatives Using DFT Calculations: Comparison with Glycoluril Clip با word :
سال انتشار: 1393
محل انتشار: همایش ملی شیمی پاک
تعداد صفحات: 1
چکیده:
The glycolurils have been received a great deal of attention due to their practical applications, such as fertilizers, polymer crosslinking, explosives, stabilizers of organic compounds against photo-degradation, combinatorial chemistry, radioiodination agents for biomolecules, psychotropic agents, catalysts, bleaching activators, and they have also been applied for the monomer in supramolecular chemistry[1-3]. In this work, theoretical calculations were carried out to determine the interaction energy between a glycoluril, GL, as a host molecular clip and benzoic acid derivatives as the guest molecules (host-guest complex, meta hydroxy benzoic acid. The theoretical calculations on GL benzoic acid derivatives and meta hydroxy benzoic acid were done, using a hybrid functional closed-shell RB3LYP and the 6-31G* basis set, employing the Gaussian 03. The energetic and geometric parameters, especially the bond lengths were investigated for GL, benzoic acid derivatives and meta hydroxy benzoic acid and their parameters compared to glycoluril, GL molecule (host-guest complex Meta hydroxy benzoic).
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