Abstract

Mehrnoosh Khaleghian^1*, Gholamreza Ghashami²

DOI : http://dx.doi.org/10.13005/ojc/300247

We studied non-bonded interaction of the [Co(CN)₆]^3- complex Situated B₂₄N₂₄ nanoring. Early, the geometry of [Co(CN)₆]^3- and B₂₄N₂₄ have been optimized at B3LYP method with Def2-SV(P)/ LANL2DZ(ECP) and EPR-II basis set respectively. To confirmation the structural stability of the B₂₄N₂₄-[Co(CN)₆]^3- nano system, delocalization of electrons between donor and acceptor bonds and LUMO and HOMO for the lowest energy have been computed by DFT/ B3LYP method. Then we investigated NBO data such as coefficients and hybrids of orbitals, second order perturbation theory analysis of fock matrix, and ΔE in different loops of the nanoring have been calculated at B3LYP method.

DFT; ECP; EPR-II basis set; HOMO; LUMO; NICS

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