Premium
Calculations of organic‐solvent dispersions of single‐wall carbon nanotubes
Author(s) -
Torrens Francisco
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20835
Subject(s) - solubility , cyclohexane , carbon nanotube , chemistry , partition coefficient , aqueous solution , chloroform , solvent , hildebrand solubility parameter , zigzag , materials science , organic chemistry , nanotechnology , geometry , mathematics
The aqueous solubility S w and 1‐octanol–( P o ), cyclohexane–( P ch ), and chloroform–( P cf ) 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 ( n 2 + nm + m 2 ) 1/2 , log S w , log P o , log P ch , and log P cf show that ( n, m ) are adequate indices. The (10,10) is the most abundant SWNT, presenting consistency between great kinetic stability, small S w , and great { P o , P ch , P cf }. 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