Synthesis of Novel Cationic Bleach Activator, N-[4-(N,N,N)-Triethylammoniumchloride- Butanoyl] Butyrolactam, for Cellulose : Optimization and Theoretical Limitations

Abstract

<title>Abstract</title> <p>Activated bleach systems have the potential to produce more efficient kinetically potent bleaching systems through increased oxidation rates with reducing energy cost, saving time and, hence, causing less cellulose polymer chains damage or degradation than conventional hot peroxide bleaching. In this study, a novel cationic bleach activator, N-[4-(N,N,N)-triethylammoniumchloride- butanoyl] butyrolactam (TBUCB), was synthesized and applied for hot peroxide bleaching to determine the optimum bleaching conditions and theoretical limitations of TBUCB for low temperature bleaching of cellulose. First principles density functional theory (DFT) calculations were performed to elucidate the reaction mechanism <italic>via</italic> identifying plausible transition state(s) of the nucleophilic attack of perhydroxyl anion (HOO^-) with different carbonyl carbons and identifying the advantages and limitations of TBUCB activator for hydrogen peroxide bleaching for cellulose. The results obtained showed that whiteness index greater than 80 for cellulose can be achieved by using activated H₂O₂-TBUCB bleaching system at lower temperature, providing reduced energy cost while maintaining the integrity of cellulose polymer chains.</p>