This article investigates the structure of armchair (3, 3) and zigzag (6, 0) boron nitrogen nanotubes (BNNTs) affected by addition of a Borane group (BH 3 ) 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 BH 3 to nanotubes affected the values of isotropic chemical shift (CS I ) and anisotropic chemical shift (CS A ) parameters. The addition of BH 3 also affected the values of bond length and bond angle. The results revealed that the attachment of BH 3 group to the surface of nanotubes had the potential to increase the chemical shift of the nuclei directly linked to Borane molecules.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.