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Research Paper | Physics Science | India | Volume 6 Issue 1, January 2017 | Rating: 6.7 / 10
Analyses of Quantum Chemical Parameters, Fukui Functions, Magnetic Susceptibility, Hyperpolarizability, Frontier Molecular Orbitals, NBO, Vibrational and NMR Studies of 1(4-Aminophenyl) Ethanone
M. Karunanidhi, V. Balachandran, B. Narayana, M. Karnan
Abstract: Various quantum chemical parameters such as ionization potential, electron affinity, chemical hardness, electro negativity, local softness, chemical potential and the appropriate local quantities of 1 (4-Aminophenyl) ethanone (APE) have been calculated. The entire quantum chemical calculations and optimized structural parameters (bond lengths and bond angles), vibrational frequencies and optimized geometry have performed at DFT/B3LYP method with cc-pVDZ and cc-pVTZ basis sets using the Gaussian 09W program package. The FTIR and FT Raman spectra of 1 (4-Aminophenyl) ethanone have been recorded in the regions 4000 400 cm -1 and 3500 100 cm-1, respectively. The calculated harmonic vibrational frequencies have been compared with experimental FTIR and FT Raman spectra. The observed and calculated frequencies are found to be in good agreement. The effects of substituent (amino and acetyl groups) on the benzene ring vibrational frequencies are analyzed.1H and 13C NMR isotropic chemical shifts are calculated and assignments made are compared with the experimental values. Magnetic susceptibility and thermodynamic properties have been determined for various range of temperature. The energies of frontier molecular orbitals, hyperpolarizability, total electron density and electrostatic potential of the title compound are determined. Mulliken analysis on atomic charges, local reactivity descriptors such as local softness (sk), Fukui function (fk), global electrophilicity and nucleophilicity of the title compound have also been calculated.
Keywords: Quantum chemical parameters, Magnetic susceptibility, Fukui function, 1 4-Aminophenyl ethanone, Hyperpolarizability, Thermodynamic properties
Edition: Volume 6 Issue 1, January 2017,
Pages: 155 - 172