EPR Study of Electronic Structure of [CoF6]3-and B18N18 Nano Ring Field Effects on Octahedral Complex
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Khaleghian
Islamic Azad University, Science And Research Branch, İran
Makale Türü Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Journal of Cluster Science (Q3)
Dergi ISSN 1040-7278 Dergi Bilgileri (2011)
Makale Dili İngilizce Basım Tarihi 12-2011
Cilt / Sayı / Sayfa 22 / 4 / 673–692 DOI 10.1007/s10876-011-0414-2
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-81355146591&partnerID=MN8TOARS
UAK Araştırma Alanları
Özet
Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for B18N18-[CoF6]3- complex have been carried out to study the non-bonded interaction. The geometry of the B18N18 has been optimized at B3LYP method with EPR-II basis set and geometry of the [CoF6]3- have been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic interactions of the [CoF6]3- molecule embedded in the B18N18 Nano ring have been investigated at B3LYP and total atomic charges, spin densities, dipole moment and isotropic Fermi coupling constants parameters in different loops and bonds of the B18N18-[CoF6]3- system have been calculated. Also NBO analysis such as electronic delocalization between donor and acceptor bonds has been studied by DFT method. Then we have been investigated the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowest energy have been derived to estimate the structural stability of the B18N18-[CoF6]3- system, and the coefficients of s, p and d orbitals of Co-F bonds involved in B18N18-[CoF6]3-. Thus, hybridization of Co and F atoms can be distinguished based on these NBO data. The Gaussian quantum chemistry package is used for all calculations. © 2011 Springer Science+Business Media, LLC.
Anahtar Kelimeler
DFT | Dipole moment | ECP | EPR-II basis set | HOMO | Hyperfine properties | LCAO | LUMO | NICS
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 71
Scopus 136
EPR Study of Electronic Structure of [CoF6]3-and B18N18 Nano Ring Field Effects on Octahedral Complex

Paylaş

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