Computational studies of (hBN) nanoring as a new drug delivery agent: Medium effects on the stability and thermodynamic properties of B[sub 21]N[sub 21

Abstract

A series of computational such as Quantum Monte Carlo (QMC), Molecular Dynamics (MD) simulations and Density Functional Theory (DFT) calculations at the level of B3LYP/6-31G* and ab-initio at HF/6-31G* were carried out to predict stability and electronic structure of B21N21 in bulk and different solvent medium. It was found that computationally efficient solvent modeling is possible to find better results and molecular structure of B21N21. As NMR investigation gives deeper physical insight and extremely sensitive to molecular structure, the geometry of B21N21 has been optimized to calculate chemical shifts and nuclear shielding constants. The results show, because of high stability of B21N21 nanoring, it can be the best candidate and much favorable in biological systems and drug delivery.