Calculation of Electronic Properties of Some 4-Nitroaniline Derivatives: Molecular Structure and Solvent Effects
N. O. Obi-Egbedi, M. Targema, M. D. Adeoye & S. T. Gbangban · International Research Journal of Pure and Applied Chemistry · 2015
The effects of substituents and solvents on the ground state molecular geometry, dipole moments (µ), polarisabilities (α) and frontier molecular orbital energies (EHOMO, ELUMO) and optical gap (ΔE) of 4-nitroaniline and its N-substituted alkyl derivatives were studied by the ab i...
Open access
Research Article
10.9734/IRJPAC/2015/18195