NMR shielding tensors and thermodynamic investigation of B10N11 nanocone structures
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Science And Research Branch, İran
S. Mohajeri
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Physical Sciences | ||
| Dergi ISSN | 1992-1950 | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2011 |
| Cilt / Sayı / Sayfa | 6 / 16 / 4067–4074 | DOI | – |
| Makale Linki | https://academicjournals.org/journal/IJPS/article-full-text-pdf/1C95B9524649.pdf | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| Density functional theory (DFT) and HF are carried out at B3LYP/3-21G/6-31G/6-31G*/6-311G* level of theory to investigate the stability and ground state of B10N11 nanocone. In present work, NMR shielding parameters were calculated based on each atom to study the active sites in this system. In thermochemistry part of study, it was found that the best molecular orbital description for this molecule is 6-311G* level of theory. |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Nanocone | NMR shielding tensors |
