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Title
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Theoretical Study on the Noncovalent Interactions Between C24 Small Fullerene and Isoniazid
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Type
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Presentation
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Keywords
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Theoretical Study , Noncovalent Interactions , C24, , , Isoniazid
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Abstract
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The discovery of fullerenes has attracted considerable attention in the material science. After the experimental identification of C60 fullerene by Kroto et al. in 1985 1, many experimental and theoretical studies have been carried out on the structural and electronic properties of this fullerene and its derivatives.2-4 The C24 fullerene is one member of the fullerenes smaller than C60 which is studied in this paper. There have been some theoretical studies at different levels of theory on the structure and stability of the C24 fullerene. 5 In this work, the nature of interactions between the C atoms of the hexagonal and pentagonal rings in C24 fullerene with H atoms of the Isoniazid were characterized using density functional theory (DFT) calculations. Therefore, three kinds of interactions between C24 small fullerene and Isoniazid were calculated. The geometries of all compounds were fully optimized at the B3LYP/SVP level of theory using the Gaussian 09 package. 6 Also in order to understand the nature of these interactions in these complexes, the Bader’s theory of atoms in molecules (AIM) have been used. The data showed that the largest value of IE can be observed that when the H atoms of the Isoniazid interact with C atoms of the pentagonal ring in C24 (Fig.1).
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Researchers
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Mahdi Rezaei-Sameti (Third Researcher), Fereshteh Yaghoobi (Second Researcher), (First Researcher)
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