Sulfate Sulfuric Acid (SUSA)/NaNO2: Efficient Procedure for N-Nitrosation of Secondary Amines and DFT Studies of the Products

Abstract

We present the preparation and characterization of sulfate sulfuric acid (SUSA) for the first time. The SUSA showed the best activity in efficient nitrosation of secondary amines under mild condition with excellent yields. Sulfate sulfuric acid (SUSA), is a safe, stable and recyclable solid acid and is a suitable reagent for many organic reactions. The quantum theoretical calculations for products (<strong>2a-j</strong>) were performed by density functional theory (DFT/B3LYP/6-31+G*). Natural charge, frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP) and NBO analysis of the products were investigated by theoretical calculations. Also, molecular properties such as ionisation potential (<em>I</em>), electron affinity (<em>A</em>), chemical hardness (<em>η</em>), electronic chemical potential (<em>μ</em>) and electrophilicity (<em>ω</em>) were obtained for products.