Effect of the Al Doping on the Sensing Behaviour of Carbon Nanotubes Toward Carbazochrome: a Computational Study

In the current report, interaction of Al-doped carbon nanotubes (CNT) with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated M06-2X functional and 6-31G* basis set. The global index including frontier molecular orbital energies, hardness, softness, chemical Gibbs energies some parameters NLO properties Carbazochrome, Al doped CNT complexes formed between their were calculated evaluated. Electron localization function (ELF) calculations performed to validate essence bonding model progress along interaction. It is obtained that polarizability complex are bigger than those Carbazochrome CNT. According maximum electron flow index, electrophilicity power increased by increasing potential, decreasing hardness. All exergonic thus thermodynamically favorable