EPR Study of Electronic Structure of [CoF6]3-and B18N18 Nano Ring Field Effects on Octahedral Complex

MONAJJEMI, Majıd; Khaleghian, M.

doi:10.1007/s10876-011-0414-2

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 (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Cluster Science
Dergi ISSN	1040-7278 Wos Dergi Scopus Dergi
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

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

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

Dergi Adı	JOURNAL OF CLUSTER SCIENCE
Yayıncı	Springer New York
Açık Erişim	Hayır
ISSN	1040-7278
E-ISSN	1572-8862
CiteScore	6,7
SJR	0,515
SNIP	0,753

EPR Study of Electronic Structure of [CoF6]3-and B18N18 Nano Ring Field Effects on Octahedral Complex

Paylaş

EPR Study of Electronic Structure of [CoF₆]^3-and B₁₈N₁₈ Nano Ring Field Effects on Octahedral Complex