Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach
Yazarlar (4)
Doç. Dr. Selin ÖZKAN KOTİLOĞLU Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Sibel ÇELİK Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Mustafa Kurban Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Chemistry Select | ||
| Dergi ISSN | 2365-6549 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2018 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 3 / 21 / 5934–5940 | DOI | 10.1002/slct.201800412 |
| Makale Linki | https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201800412 | ||
| Özet |
| Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA‐free plastics. Fluorene‐9‐bisphenol (BPFL), has anti‐oestrogenic effects, is one of those substitutes used in ‘BPA‐free’ bottles. In this study, the physical, electronic and vibrational properties of BPFL molecule are investigated using density functional theory (DFT) calculations at B3LYP/6‐311G (d, p) basis set. Bond distances, Fourier transform infrared (FT‐IR) spectra, natural atomic charges, solvation energies, dipole moments and vibrational frequencies were carried out. The calculated bond distance for the optimized geometry of BPFL obtained from DFT calculations were compared with the measured results. Structural properties like radial distribution function (RDF) and probability distribution depending on coordination number have been … |
| Anahtar Kelimeler |
| DFT | Electronic properties | Fluorene-9-bisphenol | HOMO-LUMO | Structure analysis |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 6 |
| Web of Science | 5 |