Pure and Disiline-doped (6,0) AIN Nanotube: A Computational DFT Study on the NMR Parameters

SATTAR Arshadi; AHMADREZA Bekhradnia; MEHDI Gordan; AMENEH Asghari

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Pure and Disiline-doped (6,0) AIN Nanotube: A Computational DFT Study on the NMR Parameters

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Nuclear Magnetic Resonance (NMR) parameters including isotropic and anisotropic chemical shielding parameters (CSI, CSA) and electronic structures were calculated using Density Functional Theory (DFT) for Disiline-doped Aluminum Nitride Nanotubes (Disiline-AlNNTs). The 27Al and 15N nuclear magnetic resonance (NMR) was calculated by means of the GIAO, CSGT, and IGAIM methods. Geometry optimizations were carried out at the B3LYP/6-311+G* level of theory using the Gaussian 98 program suite. The calculated parameters indicate that the Al and N atoms located at the mouths of nanotube have the smallest and largest chemical shielding isotropic (CSI) values among those of other identical ones, respectively. In the Disiline-doped model, the NMR parameters of those nuclei directly bonded to the C and Si atoms show significant changes, while other nuclei changes are inferior.

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《结构化学》 |2013年第5期|721-729|共9页
作者
SATTAR Arshadi; AHMADREZA Bekhradnia; MEHDI Gordan; AMENEH Asghari;
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Department of Chemistry, Payame Noor University, 1935-4697, I.R.of Iran;

Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran;

Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg(Sweden);

Department of Chemistry, Payame Noor University, 1935-4697, I.R.of Iran;

Department of Chemistry, Payame Noor University, 1935-4697, I.R.of Iran;

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Pure and Disiline-doped (6,0) AIN Nanotube: A Computational DFT Study on the NMR Parameters

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