Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters

Abstract

Quantum-chemical calculations of the association of metal free, cobalt, copper and zinc phthalocyanines (MPc) with carbon zigzag and armchair nanotubes (CNTs) with diameters in the range of 7-14 Å were carried out by the DFT method with the use of BH van der Waals density functional and DZP atomic basis set. It was shown that interaction energy between the phthalocyanine molecules and the CNTs, as a whole, increases with an increase of the diameter of carbon nanotubes.However, in the case of CNT(n,0) the energy reaches its maximal value at n = 16 or 17 depending on the central metal atom and phthalocyanine orientation on the carbon nanotubes surface. Up to diameter of 10.5 Å of the CNTs, stronger binding of the considered MPc macrocyclic molecules is observed with carbon armchair nanotubes. However, in the case of higher diameters the phthalocyanines are associated more strongly with the zigzag CNTs.

Theoretical Analysis of the Adsorption of Pentachlorophenol and 6-OH-BDE-47 (6-Hydroxy-2,2’,4,4’-Tetrabromodiphenyl Ether) by Boron Nitride Nanotubes Decorated with Double-Decker Lanthanide(III) Phthalocyanine Complexes

“…In comparison with the combined state of BN180 and BN90, the former released more energy and was relatively stable. This was consistent with [55], which found that the interaction energy between the phthalocyanine molecules and the carbon nanotubes increased with an increase in the diameter of the CNTs. The reaction enthalpy between the four complexes and BN90/BN180 was ranked as follows: CePc 2 < EuPc 2 < TbPc 2 < YbPc 2 , coinciding with the order of their atomic numbers.…”

Efficient Liquid–Liquid Extraction of Benzene from Its Mixture with Cyclohexane by Utilizing Hyperbranched Polymeric Ammoniums Salts

“…In addition to the difference in the ammonium structure, the main difference in the chemical structure between the PAMAM salts and PVBC-TMA is that PVBC-TMA contains a large amount of benzene rings while PAMAM does not. π–π interaction between aromatic rings also is a widely existing nonbonding weak interaction. , Here, the cavity structure containing benzene rings of the hyperbranched PVBC-TMA was thought to be able to easily interact with the benzene due to the π–π interaction formed between the benzene ring in PVBC-TMA with the benzene in the solution. Hence, this afforded PVBC-TMA the higher extraction performance than the PAMAM salts having no benzene rings, although the binding of benzene with the quaternary ammonium in PVBC-TMA is weaker than with −CH 2 NH 3 + in PAMAM salts.…”