Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring
Yazarlar (5)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
V. S. Lee
Chiang Mai University, Tayland
Chiang Mai University, Tayland
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
B. Honarparvar
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physical Chemistry C (Q2) | ||
| Dergi ISSN | 1932-7447 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2010 |
| Cilt / Sayı / Sayfa | 114 / 36 / 15315–15330 | DOI | 10.1021/jp104274z |
| Makale Linki | http://dx.doi.org/10.1021/jp104274z | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| The electromagnetic nonbounded interactions of the NH2BHNBHNH2 molecule inside of the B18N18 ring have been investigated with hybrid density functional theory (B3LYP) using the EPR-III and EPR-II basis sets for a physicochemical explanation of electromagnetic nonbounded interactions within these nanosystems. Optimized structures and hyperfine spectroscopic parameters such as total atomic charges, spin densities, electrical potential, and isotropic Fermi coupling constants of radical, cationic, and anionic forms of the NH2BHNBHNH2 molecule in different loops and bonds of the B18N18−NH2BHNBHNH2 systems have been calculated. The correlations between structural, electronic, and spectral properties have been contributed to identify the characteristics of hyperfine electronic structure. Besides structural characteristics, the lowest unoccupied molecular orbital and the highest occupied molecular … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 149 |
| Scopus | 217 |
| Google Scholar | 174 |