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Mesoporous materials, Mesoporous silica, Silica, SBA-15, Functionalized SBA-15, Drug delivery

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Title Statement Mesoporous materials, Mesoporous silica, Silica, SBA-15, Functionalized SBA-15, Drug delivery
 
Added Entry - Uncontrolled Name Mohammad-Hasani, Elham ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Beyramabadi, S. Ali ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Pordel, Mehdi ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
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Uncontrolled Index Term theoretical & quantum chemistry
Theoretical chemistry, Density functional theory calculations, Non-covalent interactions, Polarizable continuum model, Nanoparticles, Carbon nanotubes, Flucytosine, Iron oxide
 
Summary, etc. <p class="BBAuthorName" style="text-align: justify;">The structural parameters, energetic behavior and natural bond orbital analysis of flucytosine, as well as its tautomerization mechanism are explored theoretically using density functional theory calculations. The PCM model has been adopted to consider the solvent effects. Due to the large HOMO-LUMO energy gap, the flucytosine molecule is highly stable. The non-covalent interactions of the most stable tautomer of flucytosine with the armchair (5,5) single wall carbon nanotube and the magnetic γ-Fe<sub>2</sub>O<sub>3 </sub>nanoparticle have been explored. Intramolecular hydrogen bonds play an essential role in stability of the non-covalent interactions between the flucytosine molecule and the γ-Fe<sub>2</sub>O<sub>3</sub> nanoparticle.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-11-06 10:07:37
 
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http://op.niscair.res.in/index.php/IJCA/article/view/15290
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 6 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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