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Investigation on Quantum Computational Analysis and Toxicity Prediction of 4-Nitrophenylisocyanate

The compound 4-nitrophenylisocyanate is known for its various biological properties and class of compounds in medicinal chemistry. In this paper, we are reporting the DFT studies of 4-nitrophenylisocyanate (NPIC). To better understand molecular properties, the computational study, optimized molecular geometry, and reactive parameters were investigated and calculated by employing the method of DFT and B3LYP/6-311++G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO-LUMO). The energy difference between HOMO - LUMO is 4.516 eV, and the MEP was traced to find the reactive sites of the compound. In addition, theoretical UV-visible spectrum and vibrational spectra (FT-IR) were obtained in the gas phase using the TD-DFT method. By using pkCSM toxicity of the compound was also predicted. The Quantum Theory of Atoms in Molecules (QTAIM) framework is used to calculate topological parameters. Different intermolecular interactions are described using terms like Reduced Density Gradient (RDG), Non-Covalent Interactions (NCI), electron density, and electron localization function and electron cloud present in the NPIC molecule.