| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
J. Najafpour
|
|
S. Ghadami
|
|
A. R. Ilkhani
|
|
M. S. Akrami
|
|
M. Monajjemi
|
| Özet |
| The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15N15 and B15N15Hx (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding tensor underlying NMR spectroscopy in terms of the boro, nitrogen and hydrogen nuclei by the current induced and an external magnetic fieldhave been investigated. We have obtained an appropriate linear relation between the isotropic shielding and isotropic bond magnetizability and average number of electron pairs for all boron and nitrogen atoms in B 15N15 and B15N15Hx substituents. Copyright © 2014 American Scientific Publishers. |
| Anahtar Kelimeler |
| B N 15 15 | B N H 15 15 x | Isotropic shielding | Magnetizability | Nano ring | NMR | QTAIM |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCOPUS |
| Makale Dili | İngilizce |
| Basım Tarihi | 05-2014 |
| Cilt No | 11 |
| Sayı | 5 |
| Sayfalar | 1290 / 1298 |
| Doi Numarası | 10.1166/jctn.2014.3495 |
| Atıf Sayıları | |
| WoS | 34 |
| SCOPUS | 80 |
| Google Scholar | 37 |
