Document Type
Article
Journal/Book Title
The Journal of Physical Chemistry C
Publication Date
10-24-2017
Publisher
American Chemical Society
Volume
121
Issue
46
First Page
1
Last Page
20
Abstract
The iminoborane (HBNH) molecule, which prefers cycloaddition reactions, selectively breaks a B=N bond of smaller diameter single-wall BNNTs and expands a ring at their surface, either at the edges or at the middle of the tube. Density functional theory (DFT) is used to test whether its organic counterpart HCCH can do the same with BNNTs. HCCH-BNNT complexes are identified and transition states located for these combination reactions. Also explored are possible reactions of HBNH with SWNTs and HCCH with SWNTs. Data suggest that B=N (C=C) bond breaking, followed by ring expansion at the surface may be possible. Although [2+2] cycloaddition reaction seems possible for HBNH-BNNTs, a high energy barrier hinders the process for other combinations of host and guest. Introduction of substituents to HBNH/HCCH may allow a facile process. In most cases of HCCH-BNNTs, HBNH-SWNTs, and HCCH-SWNTs, transition states are identified and suggest an electron-rich guest might lower barrier heights to form stable complexes. Reaction with HCCH or HBNH at the bay-region of smaller diameter armchair tube is not favorable.
Recommended Citation
Kar, T., Grüninger, P., Scheiner, S. I., Bettinger, H. F., Roy, A. K. (2017). Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface? The Journal of Physical Chemistry C, 121(46), 26044-26053. http://dx.doi.org/10.1021/acs.jpcc.7b06210
Comments
Reprinted (Adapted or Reprinted in part) with permission from Kar, T., Grüninger, P., Scheiner, S. I., Bettinger, H. F., Roy, A. K. (2017). Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface? The Journal of Physical Chemistry C, 121(46), 26044-26053. http://dx.doi.org/10.1021/acs.jpcc.7b06210. Copyright 2017 American Chemical Society.