The separation/purification of semiconducting single-walled carbon nanotubes (sem-SWNTs) with high quality is one of the most important issues in the science and technology of carbon nanotubes[1-5]. We have already reported that supramolecular coordination polymer and hydrogen bonding systems as well as use of flavin molecules are powerful methods for highly efficient adsorbent-free sem-SWNT separation.

Here, we describe a molecular requirement of flavins (Bitamin B2 analogs)/isoallozadines for facile isolation of adsorbent-free sem-SWNTs based on supramolecular chemistry. Together with experimental results and molecular mechanics and molecular dynamics simulations, we will report a computer simulation study on this separation.

References

[1] F. Toshimitsu, N. Nakashima, Nature Communications, 2014, 5, art no. 5041.

[2] F. Toshimitsu, N. Nakashima, Sci. Rep., 2015, 5, art. no.18066.

[3] F. Toshimitsu, N. Nakashima, Chem. Eur. J., 2015, 21, 3359-3366.

[4] K. Akazaki, F. Toshimitsu, H. Ozawa, T. Fujigaya, N. Nakashima, J. Am. Chem. Soc. 2012, 134, 12700-12707.

[5] H. Ozawa, X. Yi, T. Fujigaya, Y. Niidome, T. Asano and N. Nakashima, J. Am. Chem. Soc., 2011, 133, 14771–14777.