Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations

Abstract

N-isocyaniminotriphenylphosphorane (Ph₃PNNC) is a type of iminophosphorane which is an important reagent in synthetic organic chemistry and a ligand in metallic complexes. The quantum theoretical calculations were performed for Ph₃PNNC by density functional theory (DFT/B3LYP/6-311+G*). Frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP), molecular properties, natural charges, NMR parameters and NBO analysis for N-isocyaniminotriphenylphosphorane (Ph₃PNNC) are investigated by theoretical calculations.