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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. [ABSTRACT FROM AUTHOR]

In this paper, we report the electrostatic potential and nonlinear optical properties of meta-nitroacetanilide. Molecular properties were calculated by Hatree Fock (HF) and density functional theory (DFT) methods with the 6-31+G (d) basis set. The molecular electrostatic potential map indicates that the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms. The second-order nonlinear optical properties based on the first static hyperpolarizability (β) have been investigated. The calculated results show that the title molecule might have nonlinear optical behavior. The thermodynamic functions (entropy, heat capacity and enthalpy) were obtained from spectroscopic data by statistical methods for the range of temperature 100-1000 K. [ABSTRACT FROM AUTHOR]

Single crystals of 2-amino-6-methyl pyridinium hydrogen glutarate (2A6MPHG) are grown using the slow evaporation technique. The structural determination was carried out by single crystal X-ray diffraction studies (SXRD) and it is found that 2A6MPHG belongs to the noncentrosymmetric space group P212121. The functional groups were analyzed by the Fourier transform infrared analysis. The absorption spectrum of the 2A6MPHG crystal was studied by UV-VIS studies. The quantum chemical calculations were carried out for the title compound using density functional theory (DFT) analysis. [ABSTRACT FROM AUTHOR]

The geometric parameters and theoretical vibrational frequencies of 3-Ethoxy-4-hydroxybenzaldehydeare calculated using HartreeFock (HF)method with 6-31G(d,p) basis set and Density functional theory (B3LYP) methods with 6- 31++G(d,p) and6-311++G(d,p) basis sets. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology (SQM). The UV absorption spectra of the title compound in the solvents, water and ethanol, are recorded in the range of 200-400 nm. NBO analysis is also carried out to find out the intra-molecular electronic interactions and their stabilization energy. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are also found. Thermodynamic properties like entropy, heat capacity and zero point energy have been calculated for the title molecule. The Molecular Electrostatic Potential (MESP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule. [ABSTRACT FROM AUTHOR]