A Study of Fe3O4 @ Si18O27 Catalyst through Statistical-Nucleus Independent Chemical Shifts (S-NICS) Method
Yazarlar (2)
Neda Samiei Soofi
Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Makale Türü Açık Erişim Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Oriental Journal of Chemistry
Dergi ISSN 0970-020X Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 10-2016
Cilt / Sayı / Sayfa 32 / 5 / 2327–2345 DOI 10.13005/ojc/320504
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-84995487751&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 Nucleus-Independent Chemical Shifts (S-NICS) in point of probes motions in a sphere of shielding and deshielding spaces of SiO2 rings. Monajjemi in the previous work24, has investigated a new method as the name "S-NICS" which this method is suitable for calculation the aromaticity in the non-benzene rings such as SiO2 rings which is a famous catalyst for organic chemical synthesize and reaction. Although S-NICS values for some molecules such as benzene, borazine and naphthalene can be indicated as the aromaticity criterion, for other cases such as BnNnHx and their hydrogenated derivatives, these values indicate electromagnetic index. Finally, we have introduced a schematic diagram of statisticalnucleus independent chemical shifts for ab-initio calculations in Gaussian program, Games or other software.
Anahtar Kelimeler
Catalyst | Independent chemical | NMR shielding
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 3
Scopus 3
A Study of Fe3O4 @ Si18O27 Catalyst through Statistical-Nucleus Independent Chemical Shifts (S-NICS) Method

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İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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