Design, Synthesis, and Spectral Properties of Novel 2-Mercaptobenzothiazole Derivatives

• Published in: Materials Vol. 17; no. 1; p. 246
• Main Authors: Skotnicka, Agnieszka, Kabatc-Borcz, Janina
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.01.2024; MDPI
• Subjects: 2-mercaptobenzothiazole; Absorption spectra; Absorptivity; Density functional theory; Density functionals; Magnetic properties; Mathematical analysis; Mercaptobenzothiazole; Molecular orbitals; NMR spectroscopy; Nuclear magnetic resonance spectroscopy; Polyethylene glycol; Polymerization; Polymers; quantum chemical calculations; spectroscopic properties; Synthesis; Poland; synthesis; quantum chemical calculations; 2-mercaptobenzothiazole; spectroscopic properties
• ISSN: 1996-1944; 1996-1944
• DOI: 10.3390/ma17010246

This paper is focused on the optimalization of methods for the synthesis, isolation, and purification of 2-mercaptobenzothiazole-based acrylic and methacrylic monomers. The structures of the newly synthesized compounds were confirmed through infrared (IR) and nuclear magnetic resonance spectroscopy (NMR). Spectroscopic properties of the resulting 2-mercaptobenzothiazole derivatives were determined based on their absorption spectra and molar absorption coefficients in solvents with varying polarities. A correlation was established between the calculated density functional theory (DFT) energies and Frontier Molecular Orbitals and the experimental observations, confirming their consistency. The practical utility of the synthesized compounds, particularly in future polymerization processes, hinges on a thorough understanding of these properties.