Theoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring

Subject Areas : Journal of Physical & Theoretical Chemistry

Mehrnoosh Khaleghian ¹ , Majid Monajjemi ²

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Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-11-01

Keywords: DFT, dipole moment, EPR-II basis set, HOMO, LUMO Hyperfine properties,

Abstract :

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic interactions of the[CoF6]3- molecule embedded in the B13N18 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 ofthe B15N18-[CoF613- system have been calculated. Also NBO analysis such as electronic delocalization betweendonor and acceptor bonds has been studied by DFT method. Then we have been investigated the lowestunoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowestenergy have been derived to estimate the structural stability of the Bi8N18-[CoF6]3- system. The Gaussianquantum chemistry package is used for all calculations.