Electron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps

Abstract

To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic delocalization between donor and acceptor bonds has been calculated 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-[CuF4]2- nanosystem, and the coefficients and hybrids of s, p and d orbitals of Cu and F involved in systemscan be distinguished based on these NBO data. The second order perturbation theory analysis of fock matrix in NBO of the molecules and the systems have been investigated at B3LYP method and Lewis σ-type (donor) and non-Lewis σ*-type (acceptor) and ΔE in different loops of the nanorings have been calculated. The Gaussian quantum chemistry package is used for all calculations.