Characterization of 3-Chloro-4-Fluoronitrobenzene Molecule with New Calculation Methods and Discussions for Advanced Applied Sciences

This current research characterizes 2-chloro-1-fluoro-4-nitrobenzene molecule via the Hartree Fock (HF) and density functional theory (DFT) quantum mechanical computational techniques using B3LYP/6-311++G(d,p) levels of computation. The molecular geometries, thermodynamic quantities at 300 K, NMR chemical shifts, corresponding vibrational spectra, UV-vis spectra, vibrational frequencies, and atomic point charge distributions are extensively investigated. The 1H and 13C NMR chemical shifts, and theoretical vibrational frequencies are compared to the experimental results. It is obtained that all calculations are in agreement with the available experimental data which has the 1H isotropic chemical shifts range from 8.306 ppm to 7.235 ppm, while the computed values range from 9.0368 ppm to 6.8397 ppm, 8.3213 ppm to 6.1242 ppm at DFT and HF GIAO levels, respectively. Besides, calculated 13C chemical shifts vary from 141.83 ppm to 186.394 ppm and from 129.743 ppm to 174.373 ppm by using DFT and HF in CH4, while these values are in the range of 117.00 ppm to 164.59 ppm, experimentally. This points out that the chosen computation sets are highly effective methods for identifying and characterizing the compound. In addition, simulations are performed to examine frontier molecular orbitals, electrostatic potential, and molecular electrostatic potential regions. Key properties such as dipole moment, chemical hardness, transition states, electronegativity, molecular softness, nucleophilic aromatic regions, electrophilicity index, and energy band gap are also analyzed to explore potential future applications such as advanced applied sciences, industry, chemistry, medical, physics, biology, pharmaceuticals, dyes, and agrochemicals of the compound. Additionally, it is noted that the compound contains significant intramolecular charge transfer (ICT) regions, lone electron pairs, electron-donating groups, π-bond conjugation, and particularly reactive electrophilic and nucleophilic aromatic sites. Accordingly, it is pointed out that the molecule has a strong potential for metallic bonding as well as various intermolecular interactions. In summary, this study provides valuable information that will benefit both basic research and technological or industrial applications by increasing the understanding of physical, chemical, structural, and reactive features of the 3-chloro-4-fluoronitrobenzene molecule.