| Yazarlar |
Doç. Dr. Selin ÖZKAN KOTİLOĞLU
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Doç. Dr. Sibel ÇELİK
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Doç. Dr. Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Mustafa Kurban
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| 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 calculated for the molecule. Ultraviolet-visible (UV-Vis) spectra characteristics and the electronic features, such as absorption wavelengths, frontier orbitals, excitation energies and band gap energy of BPFL were also recorded using time-dependent (TD) DFT approach based on optimized structure with different solvent environments. Finally, we investigated the effects of solvents on structural, electronic and vibrational frequencies of BPFL molecule. |
| Anahtar Kelimeler |
| DFT | Electronic properties | Fluorene-9-bisphenol | HOMO-LUMO | Structure analysis |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | CHEMISTRYSELECT |
| Dergi ISSN | 2365-6549 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2018 |
| Cilt No | 3 |
| Sayı | 21 |
| Sayfalar | 5934 / 5940 |
| Doi Numarası | 10.1002/slct.201800412 |
| Makale Linki | http://dx.doi.org/10.1002/slct.201800412 |
| Atıf Sayıları | |
| WoS | 4 |
| Google Scholar | 5 |
