COMPUTATIONAL, EXPERIMENTAL SPECTRAL ANALYSIS AND STRUCTURAL PARAMETERS OF 4, 5-DIMETHYL-2-NITRO ANILINE

Abstract

The infrared and laser Raman spectra of 4, 5-dimethyl-2-nitroaniline were measured and used for experimental spectrum analysis for current work. On a computational level, Hartree-Fock and density functional theory were employed to perform geometry and vibrational spectral analysis. Here, scaled frequencies are displayed in addition to IR, Raman intensities, and decreased masses. Utilizing HF/6-31+G (d, p), HF/6-311++G (d, p), and B3LYP/6-31+G (d, p) approaches, the various thermodynamical parameters are tabulated. These include entropy, enthalpy, and specific heat. The geometrical footprints, such as bond length and bond angles, are further explored in this paper on a computational level.