| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| Quantum chemical calculations of the electronic structure of tamoxifen molecule interacting with an open end of a single-walled carbon nanotube (SWCNT) were carried out and the effects of solvents (water, methanol, DMSO, acetone) on the 1H, 13C, 15N, and 17O NMR parameters were studied by the GIAO-HF/STO-3G, GIAO-HF/3-21G, and GIAO/B1LYP/3-21G methods using the GAUSSIAN-98 program. The largest σiso value was obtained for acetone, whereas the smallest one for water. The opposite trend was obtained for the shielding asymmetry η. According to calculations, atoms at interaction site bear negative charges. The O(43) and N(38) atoms produce negative charge because they have high electron affinities. The dipole moment of tamoxifen molecule in different solvents increases with increasing the dielectric constant of the solvent. The largest dipole moment value was obtained for water by the B1LYP/3-21G method. © 2012 Springer Science+Business Media New York. |
| Anahtar Kelimeler |
| density functional theory | drug delivery | Hartree-Fock method | NMR spectra | SCRF model | single-walled carbon nanotubes | solvent effect | tamoxifen |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Chemical Bulletin |
| Dergi ISSN | 1066-5285 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2012 |
| Cilt No | 61 |
| Sayı | 12 |
| Sayfalar | 2212 / 2217 |
| Doi Numarası | 10.1007/s11172-012-0314-0 |
| Makale Linki | http://dx.doi.org/10.1007/s11172-012-0314-0 |
| Atıf Sayıları |
