Combined computational and experimental study: Synthesis, DFT-calculated and experimental characterization and application of new s-triazine based fiber reactive UV absorbers

The increased awareness of people about deleterious effects of UV radiations to human health was the motivation to develop the UV protective textiles. This research was focused to computationally design and synthesize fiber reactive UV absorbers using cyanuric chloride as starting synthetic building block having s-triazine scaffold. The computational profile of design compounds included optimized geometries, photophysical properties, FT-IR and Raman vibrational frequencies which were investigated at DFT level using CAMB3LYP and B3LYP functionals with 631-G (d, p) basis set. The designed target compounds successfully synthesized and chemical structures were characterized by ESI-MS, UV-Vis, ATR-FTIR, and Raman spectroscopy. The results of computational and experimental spectroscopic techniques are presented in comparison that showed excellent correlation. The synthesized UV absorbers were applied onto cotton fabric through simple pad-dry-cure technique and their potential as textile UV protective agent was evaluated by measuring UPF and wash durability. The finished fabric with synthesized compounds offered UPF value of 170 and 129 for UVA1 and UVA2 respectively and was persistent with UPF values of 134 and 118 even after 25 home launderings. The finished cotton fabrics were characterized by ATR-FTIR after 25 home launderings to identify the presence of different functional groups. The cotton fabric finished with synthesized compounds proved its potential as highly UV protective with long wash durable textile.