Synthesis and Density Functional Theory Study on the Functionalization of Carbon Nanotube Conjugates with Amino Compounds and Their Application in Dyeing Processes

Abstract This study investigates the functionalization of graphene nanotube (GNTs) conjugates with an amino compound called 1‐amino‐2‐hydroxy‐4‐naphthalene sulfonic acid (AHNSA‐GNTs). The study also evaluates the potential application of these conjugates in dyeing processes. The goal is to modify GNTs to enhance their interaction with dyes, thus improving the efficiency of dyeing textiles and the colorfastness of the resulting products. Multiple characterization methods, such as X‐ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM) were used to get a better look at the composites. The findings of the study indicate that AHNSA‐GNTs composites improve dye retention on wool fibers, which leads to a reduction in the consumption of excess dye and water. Density Functional Theory (DFT) calculations were utilized to investigate the electronic properties and binding energies of the functionalized CNTs, providing insights into the molecular interactions between the CNTs and amino compounds. Overall, this study highlights the promising applications of graphene nanotubes in sustainable textile processes. Frontier molecular orbitals (FMOs) and global reactivity descriptors serve as key tools for understanding the stability and chemical reactivity of compounds. These tools were used to calculate FMOs and electronic parameters of compounds 1 and 2 at the B3LYP/6‐31G(d) level of theory. The study examined the highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) energy gap, which provides insights into molecular stability and reactivity. Various physical properties were derived from these calculations, including electron affinity (EA) and ionization potential (IP) to LUMO and HOMO energies. Compound 2 emerged as the most efficient electron donor, possessing the highest HOMO energy, while compound 1 excelled as the best electron acceptor with the highest LUMO energy.