Quantum Mechanical Investigation of Bond Gaps of P-acceptor Ligand Alone and Affected Nanoring Field: EPR and NMR study

Abstract

We studied non-bonded interaction of the [Co(CN) 6 ] 3-complex Situated B 24 N 24 nanoring. Early, the geometry of [Co(CN) 6 ] 3-and B 24 N 24 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 B 24 N 24 -[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 "E in different loops of the nanoring have been calculated at B3LYP method.

Application of Optimization Algorithms in Clusters

“…Similar approach with coupled-cluster theory (CCSD) method showed stable cage structures for (BN) n (n 8-11) clusters. DFT tight-binding method (DFTB) was performed to study the structural stability of (BN) n fullerenes with n 4-30 (Fowler et al, 1996) and (BN) n fullerenes with n 13-35 (Rogers et al, 2000). Octahedron-like fullerenes structures were found for B 12 N 12 , B 16 N 16 , and B 28 N 28 (Seifert et al, 1997).…”