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Calculations on Solvents and Co Solvents of Single-Wall Carbon Nanotubes: Cyclopyranoses
1  Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain

Abstract: 1-Octanol–, cyclohexane– and chloroform–water partition coefficients (Po, Pch and Pcf) allow calculating molecular lipophilicity patterns, which show that, for a given atom, normalized logPo–ch–cf are sensitive to the presence in the molecule of other atoms–groups, e.g., C70, where logPa–c atomic contributions are greater than logPd–e are. CDHI does not differentiate non-equivalent atoms. (10,10) Single-wall carbon nanotube (SWNT), the most favourite SWNT, presents consistency between a relatively small aqueous solubility and great Po–ch–cf. SWNT solubility is studied in various solvents, finding a class of non-hydrogen-bonding Lewis bases with good solubility. Solvents grouped in three classes. SWNTs in some organic solvents are positively charged, while in water–Triton X are negative.
Keywords: solvation parameter model; partition coefficient; electron affinity; molecular lipophilicity pattern; hydrophobicity pattern