Author: Vladimir A. Basiuk

Source: Journal of Nanoscience and Nanotechnology, Volume 4, Number 8, November 2004 , pp. 1095-1101(7)

Publisher: American Scientific Publishers

Abstract:

In order to study how the choice of model chemistry can affect the results for amidation reaction of carboxylated SWNTs with methylamine, we attempted to expand the higher ONIOM level to six fused aromatic rings at the SWNT edge. The higher theoretical level was described with HF/STO3G quantum mechanics, and the lower level with UFF universal force field. Introducing additional carboxylic, hydroxyl and quinone groups at the higher ONIOM level gives rise to the formation of new hydrogen bonds. The latter sometimes drastically change the overall geometry of reaction complexes, transition states and products, as well as their energies. In two of the three sets of SWNT models employed in the present study, the energetic preference for amide formation on armchair SWNT tips versus zigzag SWNT tips can be seen, although in all cases, the reaction turns endothermic. For the third set of models, including three hydroxyl and three carboxylic groups at the higher level, the amidation reaction is much more unfavorable for armchair SWNT.

Keywords: CARBON NANOTUBES; AMIDATION; ONIOM; HARTREE-FOCK; UFF MOLECULAR MECHANICS

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jnn.2004.147

Publication date: 2004-11-01

More about this publication?

• Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
• Editorial Board
• Information for Authors
• Subscribe to this Title
• Terms & Conditions
• ingentaconnect is not responsible for the content or availability of external websites

Related content

• In this: publication
• By this: publisher
• In this Subject: Technology
• By this author: Vladimir A. Basiuk

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

• Terms and conditions
• Privacy policy
• Information for advertisers