S-NICS: An aromaticity criterion for nano molecules
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2015 |
| Cilt / Sayı / Sayfa | 12 / 11 / 4895–4914 | DOI | 10.1166/jctn.2015.4458 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84964963515&partnerID=MN8TOARS | ||
| Özet |
| There are no theoretical or mathematical reports of a statistical approach in NMR shielding and nucleus independent chemical shifts, while the asymmetry (η) and skew (κ) parameters are fluctuated in short distances and are alternative in long distances. In the case of axially symmetric tensor, σ22 equals either σ11 or σ33, skew is κ = ±1 and by changing asymmetry between 0 ≤ η ≤ +1 skew will be changed between -1 ≤ κ ≤ +1, meanwhile the parameter "κ" is zero when σ22 = σiso . In this work, we have investigated a statistical method by computing of nucleusindependent chemical shifts (SNICS) in point view of probes motions in a sphere of shielding and deshielding spaces of molecular rings. By generation of pseudo-random numbers in a Monte Carlo calculation which distributed in various function, the maximum abundant of skew and asymmetry parameters have been calculated for (η∗ppa;∗), and finally the modified isotropy (σ∗iso ) has been calculated for benzene, borazine, naphthalene and BnNnHx (n = 15, 16) as an electromagnetic criterion. Furthermore, we have formulated the SNICS in short and long distances from the center of molecular rings to introduce a new component as "σ#iso (r)." This component is always positive and in contrast of σiso (r) is periodic and is a suitable component for the irregular aromatic molecules. |
| Anahtar Kelimeler |
| Aromaticity | Boron-nitride cages | Monte carlo method | NICS | NMR |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 90 |