Calculations of organic‐solvent dispersions of single‐wall carbon nanotubes

The aqueous solubility Sw and 1-octanol–(Po), cyclohexane–(Pch), and chloroform–(Pcf) water partition coefficients are calculated. The properties of single-wall carbon nanotubes (SWNT) are related to the indices (n, m) designating the chiral vector. SWNTs are classified in zigzag (n, 0), armchair (n, n), and chiral (n, m). These properties permit classifying SWNTs according to (n, m). Correlations between (n2 + nm + m2)1/2, log Sw, log Po, log Pch, and log Pcf show that (n, m) are adequate indices. The (10,10) is the most abundant SWNT, presenting consistency between great kinetic stability, small Sw, and great {Po, Pch, Pcf}. The room temperature solubility of SWNTs is investigated in a variety of solvents, finding a class of non-H-bonding Lewis bases that provides good solubility. The investigated solvents are grouped into three classes. Five solvents, all featuring high electron-pair donicity (β) and low H-bond parameter (α) demonstrate the ability to form stable suspensions readily. SWNTs in some organic solvents are positively charged, while those in water–Triton X are negatively charged. This is explained on the basis of permittivity and electron affinity. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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