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

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for B 18 N 18 -[CoF 6 ] 3− complex have been carried out to study the non-bonded interaction. The geometry of the B 18 N 18 has been optimized at B3LYP method with EPR-II basis set and geometry of the [CoF 6 ] 3− have be...

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Published in:Journal of cluster science Vol. 22; no. 4; pp. 673 - 692
Main Authors: Monajjemi, M., Khaleghian, M.
Format: Journal Article
Language:English
Published: Boston Springer US 01-12-2011
Springer Nature B.V
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Summary:Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for B 18 N 18 -[CoF 6 ] 3− complex have been carried out to study the non-bonded interaction. The geometry of the B 18 N 18 has been optimized at B3LYP method with EPR-II basis set and geometry of the [CoF 6 ] 3− have been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic interactions of the [CoF 6 ] 3− molecule embedded in the B 18 N 18 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 B 18 N 18 -[CoF 6 ] 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 B 18 N 18 -[CoF 6 ] 3− system, and the coefficients of s, p and d orbitals of Co-F bonds involved in B 18 N 18 -[CoF 6 ] 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.
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ISSN:1040-7278
1572-8862
DOI:10.1007/s10876-011-0414-2