Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation

Abstract This study explores the solvent effects on the structural, electronic, and vibrational properties of Triallyl Isocyanurate (TAIC) using a combined experimental and theoretical approach. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level and experimental Fourier Transform Infrared (FT-IR) spectroscopy were employed to analyze the influence of different solvents (water, Tetrahydrofuran (THF), Dimethyl sulfoxide (DMSO), and acetonitrile (ACN)) on TAIC. The electronic properties of TAIC were examined through molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses, revealing an energy gap ranging from 4.8229 eV (THF) to 4.8366 eV (water). Ultraviolet-visible (UV-Vis) spectroscopy demonstrated that solvent interactions primarily affect absorption intensity rather than peak positions. To further investigate noncovalent interactions and electron density distribution, topological analyses, including Atoms in Molecules (AIM), Non-Covalent Interaction Reduced Density Gradient (NCI-RDG), and Electron Localization Function (ELF)-Localized Orbital Locator (LOL) analyses, were performed. AIM analysis confirmed the presence of hydrogen bonding in TAIC-solvent systems, with electron density and its Laplacian values at bond critical points (BCPs) ranging from 0.0085–0.0233 au (water), 0.0067–0.0106 au (THF), 0.0081–0.0104 au (DMSO), and 0.0043–0.0097 au (ACN). The hydrogen bond energies varied from –0.97 to –5.62 kcal/mol.