| 1, 3, 5-Triallyl-1, 3, 5-triazine-2, 4, 6 (1H, 3H, 5H)-trione (Triallyl isocyanurate (TAIC)) is an important organic compound that is used for cross-linking to produce polymers and polymer composites. In this work, TAIC was studied in various solvents (water (W), Tetrahydrofuran (THF), Dimethyl sulfoxide (DMSO), acetonitrile (ACN)) using a complex of theoretical (B3LYP/6-311++ G (d, p)) and experimental methods. In particular, the following were used: Experimental and Theoretical Vibrational Spectroscopy, Molecular Electrostatic Potential (MEP), time-dependent density functional theory (TD-DFT) study, theory of atoms in molecules (AIM), Non-covalent interaction via the reduced density gradient (NCI-RDG), electron localization function and localized orbital locator (ELF-LOL), highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) analyses. It was shown that the energy gap for TAIC for all investigated solvents lies in the range from 4.8229 (for THF) to 4.8366 eV (for water). It was shown that solvents practically do not shift the peak in the UV-vis spectra for TAIC, only changing its intensity. According to RDG analysis, the interaction of TAIC with THF is characterized by regions with red and green coloring, while for TAIC with DMSO or ACN, more green regions are observed. The values of electron density and electron density Laplacian in BCPs of TAIC with water, THF, DMSO and ACN are in the range of 0.0085--0.0233 au, 0.0067-0.0106 au, 0.0081-0.0104 au and 0.0043--0.0097 au, respectively. All of them are located in the hydrogen bond range, and the bond length between the interacting atoms is less than the ... |
Emine TANIŞ
