alexa Abstract | Influence of hydrogen doping on the 15N and 17O NMR parameters in zigzag and armchair single wall nanotube: A DFT study

Der Chemica Sinica
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Research Article Open Access

Abstract

Density functional theory (DFT) calculations were performed to calculate nitrogen-14 and oxygen-17 Nuclear magnetic resonance (NMR) spectroscopy parameters in the representative considered models of zigzag and armchair single wall nanotubes (SWNTs) for the first time. The considered models consisting of 7.1 and 4.8nm length of H-capped (5,0) and (4,4) single-walled nanotube respectively, At first, the structural models were optimized and then the chemical-shielding (CS) tensors were computed in the optimized structures. Finally, the CS tensors were converted to isotropic chemical-shielding (ICS) and anisotropic chemical-shielding (ACS) parameters. The calculations were performed based on the B3LYP DFT method and 6-311G* standard basis set using the Gaussian 98 package of program.

To read the full article Peer-reviewed Article PDF image

Author(s): SA Babanegad F Ashrafi AS Ghasemi E Ashrafi

Keywords

DFT, NMR, SWNT, CSI, CSA., chemistry

 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords