Solvent effects on tamoxifen molecule interacting with a single-walled carbon nanotube: a theoretical NMR study
Yazarlar (6)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
K. Shahani Pour
Islamic Azad University, Qom Branch, İran
Islamic Azad University, Qom Branch, İran
K. Shahani Pour
Islamic Azad University, Qom Branch, İran
Islamic Azad University, Qom Branch, İran
A. R. Ilkhani
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
Z. Sheckari
Islamic Azad University, Gachsaran Branch, İran
Islamic Azad University, Gachsaran Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Chemical Bulletin (Q3) | ||
| Dergi ISSN | 1066-5285 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2012 |
| Cilt / Sayı / Sayfa | 61 / 12 / 2212–2217 | DOI | 10.1007/s11172-012-0314-0 |
| Makale Linki | http://dx.doi.org/10.1007/s11172-012-0314-0 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| 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 … |
| Anahtar Kelimeler |
| density functional theory | drug delivery | Hartree-Fock method | NMR spectra | SCRF model | single-walled carbon nanotubes | solvent effect | tamoxifen |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |