Calculations of Space Structure and $^{31}\mathrm P$ Magnetic Shielding Constants of Molecular Nano Clusters by Quantum Chemical Methods

Quantum chemical calculations of $^{31}\mathrm P$ chemical shifts due to solvent effects were carried out. In the course of modeling the structures of phosphoprus-containing molecular clusters in solution, molecular mechanics method (MM), hybrid quantum mechanics and molecular mechanics (QM/MM) and density functional theory (DFT) methods were used. The calculations of nuclear magnetic shielding constants were carried out using gauge-invariant atomic orbitals and 6-31G(d,p) basis set within a framework of density functional theory DFT within UB3LYP approximation. Results of calculations are compared with experimental data.