DFT studies of nanomaterials designed by the functionalization of modified carboxylated carbon nanotubes with biguanide derivatives for nanomedical, nonlinear and electronic applications

• Published in: Chinese journal of physics (Taipei) Vol. 58; pp. 253 - 262
• Main Authors: Tadjouteu Assatse, Y., Ejuh, G.W., Tchoffo, F., Ndjaka, J.M.B.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2019
• Subjects: Biguanide derivatives; DFT; Functionalization; Nanomaterials; Nanotube; Nanomaterials; DFT; Functionalization; Biguanide derivatives; Nanotube
• ISSN: 0577-9073
• DOI: 10.1016/j.cjph.2019.01.014

•Reaction energies reveal the possibility of synthesis of the modeled nanomaterials.•The Gibbs free energies of solvation of these nanomaterials show good solvation in water.•The calculated static first-order hyperpolarizabilities suggest the modeled nanomaterials as good second-order NLO materials.•The modeled nanomaterials exhibit good electronic properties.•Quantum molecular descriptors show strongly electrophile and reactive characters. Density functional theory calculations were carried out to study nanomaterials obtained by the functionalization of biguanide derivatives (metformin, buformin) at the tube end cap of modified carboxylated carbon nanotubes. Reaction and solvation energies, nonlinear and electronic properties, and quantum molecular descriptors were investigated. Our results reveal that the syntheses of these nanomaterials are possible. The solvation energies show that their dissolution in water is thermodynamically favorable. These nanomaterials are soft and strongly reactive and electrophile. The results found for the static first-order hyperpolarizabilities and the energy gaps suggest that they can be exploited for nonlinear and electronic applications. [Display omitted]