Tailoring the optical and spectroscopic properties of ascorbic acid via solvation with DMSO: A theoretical study using different quantum models
Yazarlar (7)
Ibrahim Isah Nasidi Firat Üniversitesi Tip Fakültesi
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Ömer Kayğılı Firat Üniversitesi Tip Fakültesi, Türkiye
Samia Naeem Government College Women University Sialkot
Abdul Majid University Of Gujrat
Bilel Mehnen Uniwersytet Mikołaja Kopernika W Toruniu
Niyazi Bulut Firat Üniversitesi Tip Fakültesi, Türkiye
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Chemical Physics Impact | ||
| Dergi ISSN | 0301-0104 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | ESCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2024 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 8 / 1 / 100429–0 | DOI | 10.1016/j.chphi.2023.100429 |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S2667022423002682 | ||
| Özet |
| The anti-oxidizing properties and physiological action of ascorbic acid have recently attracted considerable research attention. This study employs dimethyl sulfoxide (DMSO) solvent to examine the interaction of solvent molecules and the resulting structural modifications in ascorbic acid through trial and error with three quantum solvation models (CPCM, IEFPCM, and SMD). DMSO was selected from the models to analyze changes in the optical bandgap and spectroscopic properties using first-principles methods. Geometry optimization was performed at two different levels of theory: Hartree-Fock (HF) and density functional theory (DFT). The DFT method was employed with a 6–311 G/B3LYP basis set to yield the ground-state energy. The electronic orientation was investigated through potential energy mapping, while spectroscopic analysis encompassed ultraviolet (UV–VIS) and nuclear magnetic resonance (NMR … |
| Anahtar Kelimeler |
| Ascorbic acid | Bandgap | DFT | Hartree-fock | Humo-Lumo | Spectroscopy |
Science Direct
Tailoring the optical and spectroscopic properties of ascorbic acid via solvation with DMSO: A theoretical study using different quantum models
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 11 |
| Scopus | 9 |
| Web of Science | 10 |