Open AccessInvestigation on Quantum Computational Analysis and Toxicity Prediction of 4-Nitrophenylisocyanate
Author(s) -
Vidyadhar Hegde,
Jayashankar Jayaprakash,
J. R. Raju,
C.S. Karthik,
P. Mallu,
Kumaraswamy Rajashekaramurthy
Publication year - 2022
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs122.045
Subject(s) - homo/lumo , intermolecular force , electron localization function , density functional theory , atoms in molecules , atomic orbital , molecule , computational chemistry , chemistry , basis set , electron density , molecular orbital , natural bond orbital , quantum chemistry , chemical physics , electron , physics , quantum mechanics , organic chemistry , supramolecular chemistry
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.