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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Solvent effects on tamoxifen molecule interacting with a single-walled carbon nanotube: A theoretical NMR study     
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Qom Branch, İran
Devamını Göster
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 yayınlanan tam makale
Dergi Adı Russian Chemical Bulletin
Dergi ISSN 1066-5285 Wos Dergi Scopus Dergi
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
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Solvent effects on tamoxifen molecule interacting with a single-walled carbon nanotube: A theoretical NMR study

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