Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study

<table>Reaction mechanism for unzipping a nanotube by KMnO<sub>4</sub>, proposed in [<a href="/journals/jnm/2012/612672/#B26">26</a>]. The optimized structures for a nanotube ((<svg height="13.075" id="M2" style="vertical-align:-1.76814pt" version="1.1" viewbox="0 0 22.262501 13.075" width="22.262501" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,13.075)">
<g transform="translate(72,-61.54)">
<text transform="matrix(1,0,0,-1,-71.95,63.35)">
<tspan style="font-size: 12.50px; " x="0" y="0">5</tspan>
<tspan style="font-size: 12.50px; " x="6.2515001" y="0">,</tspan>
<tspan style="font-size: 12.50px; " x="11.452748" y="0">5</tspan>
</text>
</g>
</g>
</svg>) nanotube) attached by KMnO<sub>4</sub>, and a one-diketone-attached nanotube bound by second KMnO<sub>4</sub> were obtained in the PW91 calculation.</table>

Journal of Nanomaterials

fig1

Figure 1

Figure 1: Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study 