Тип публикации: статья из журнала

Год издания: 2026

Идентификатор DOI: 10.1134/S1990793125701520

Ключевые слова: triallyl isocyanurate, dft, aim, Rdg, ELF-LOL

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 wereПоказать полностьюemployed 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.

Журнал: Russian Journal of Physical Chemistry B

Выпуск журнала: Т. 20, № 2

Номера страниц: 150-161

ISSN журнала: 19907931

Место издания: Moscow

Издатель: Pleiades Publishing, Ltd.

• Taniş E. (Department of Electrical Electronics Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University)
• Akman F. (Vocational School of Food, Agriculture and Livestock, University of Bingöl)
• Holikulov U. (Department of Optics and Spectroscopy, Samarkand State University)
• Kazachenko A.S. (Voino-Yasenetsky Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation)
• Kazachenko A.S. (Siberian Federal University)
• Issaoui N. (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir)
• Al-Dossary O.M. (Department of Physics and Astronomy, College of Science, King Saud University)
• Bousiakou L.G. (IMD Laboratories Co, R&D Section, Lefkippos Technology Park)

• Ядро РИНЦ (eLIBRARY.RU)