Abstract

Reza Soleymani ¹*, Maryam Karimi-Cheshmeh Ali² and Nahid Niakan³

This article investigates the structure of armchair (3, 3) and zigzag (6, 0) boron nitrogen nanotubes (BNNTs) affected by addition of a Borane group (BH3) by performing density functional theory (DFT) calculation at B3LYP levels of theory and 6-31G(d) basis set. The changes of the nuclear magnetic resonance (NMR) parameter of these structures were calculated by GIAO method implemented in the Gaussian 09W program of package. The results indicated that the addition of BH3 to nanotubes affected the values of isotropic chemical shift (CSI) and anisotropic chemical shift (CSA) parameters. The addition of BH3 also affected the values of bond length and bond angle. The results revealed that the attachment of BH3 group to the surface of nanotubes had the potential to increase the chemical shift of the nuclei directly linked to Borane molecules.

BNNTs; CSA; CSI; DFT; NMR; BN Nanotubes

[ View HTML Full Text]