The Influence of H2O-attaching on the NMR Parameters In the Zigzag and Armchair AlN Nanotubes: A DFT study

Reza Soleymani¹ *, Sahar Farsi-Madan² , Shohre Tayeb³ and Khalil Ghesmat-Konandeh³

¹Young Researchers Club, Shahre-Rey Branch, Islamic Azad University, Tehran (Iran). ²Payame Noor University (PNU), Shiraz (Iran). ³Department of Chemistry, Shahre-rey Branch, Islamic Azad University, Tehran (Iran).

ABSTRACT:

Zigzag (6,0) and armchair (3,3) Aluminum nitride nanotubes were investigated in perfect and H2 O-attach states by using density functional theory (DFT) in level of B3LYP and 6-31G(d) basis set. For this purpose, Gaussian 09w program of package was used and after final optimization, structural and NMR parameters were studied. However, GIAO method was used and effects of attaching of H2O on values of chemical shift anisotropic and chemical shift isotropic were considered. Obtained results were shown that by attaching of H2 O group, value of CSI and CSA, in various nucleuses 7N and 13Al more changed and was caused to some changes in different property of AlNNTs.

KEYWORDS:

AIN Nanotubes; CSA; CSI; DFT; NMR

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Copy the following to cite this article: Soleymani R, Farsi-Madan S, Tayeb S, Ghesmat-Konandeh K. . The Influence of H2O-attaching on the NMR Parameters In the Zigzag and Armchair AlN Nanotubes: A DFT study . Orient J Chem 2012;28(2).

Copy the following to cite this URL: Soleymani R, Farsi-Madan S, Tayeb S, Ghesmat-Konandeh K. . The Influence of H2O-attaching on the NMR Parameters In the Zigzag and Armchair AlN Nanotubes: A DFT study. Available from: http://www.orientjchem.org/?p=11841