Библиографическое описание:Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation : научное издание / E. Taniş [et al.]. - Текст : непосредственный // Russian Journal of Physical Chemistry B. - 2026. - Т. 20, № 2. - P. 150-161. - The theoretical study was supported by the Ongoing Research Funding program, (ORF—2025–61), King Saud University, Riyadh, Saudi Arabia. This study was also partially carried out within the budget plan no. FWES-2026-0011 for the Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences. - ISSN 1990-7931. - ISSN 1990-7923, DOI 10.1134/S1990793125701520.
Аннотация: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.
Держатель оригинала документа:Department of Electrical Electronics Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, Department of Optics and Spectroscopy, Samarkand State University, Department of Physics and Astronomy, College of Science, King Saud University, IMD Laboratories Co, R&D Section, Lefkippos Technology Park, Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Reshetnev Siberian State University of Science and Technology, Institute of Chemical Technologies, Siberian Federal University, Vocational School of Food, Agriculture and Livestock, University of Bingöl, Voino-Yasenetsky Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation
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