HF–DFT STUDY OF VIBRATIONAL AND STRUCTURAL PROPERTIES OF HALOGENATED ANILINE WITH AI- ASSISTED ANALYSIS
Density Functional Theory and Hartree-Fock techniques were used in this work to examine the vibrational spectraof 3-chloro-2,6-dibromo-4-fluoroaniline. Both B3LYP/6-31+G(d,p) and HF/6-31+G(d,p) basis sets were usedfor geometrical optimization and vibrational spectral analysis, complemented by Artificial intelligence-assisteddataanalysis techniques. Artificial intelligence based pattern recognition and automated spectral assignment tools wereemployed to enhance the accuracy and efficiency of vibrational mode identification and frequency scaling. Reducedmasses, scaled vibrational frequencies, and computed IR and Raman intensities are presented in the paper. Important thermodynamic characteristics are also calculated and presented, including entropy, enthalpy, and specific heat capacity. These thermodynamic characteristics provide insight into molecular stability and reactivity, supportingprocess optimization, material design, and chemical synthesis. The most appropriate molecular arrangement, including lengths of bonds and angles of bonds, is extensively studied. Chemcraft and GaussView 3Dvisualizationtools were used to see and interpret the calculated vibrational modes, offering a better understanding of thecompound's molecular properties. This work improves our understanding of the structure-vibrational interactions inhalogenated anilines and offers a thorough dataset for future studies.
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