Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation
Yazarlar (1)
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry B | ||
| Dergi ISSN | 1990-7931 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2026 |
| Cilt / Sayı / Sayfa | 20 / 2 / 150–161 | DOI | 10.1134/S1990793125701520 |
| Makale Linki | https://doi.org/10.1134/S1990793125701520 | ||
| UAK Araştırma Alanları |
Optoelektronik
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| Özet |
| 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 … |
| Anahtar Kelimeler |
| AIM | DFT | ELF-LOL | RDG | triallyl isocyanurate |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |