4-Bromo-N,N-dimethylaniline, 4-fluoro-N,N-dimethylaniline, 4-methyl-N,N-dimethylaniline: Density-functional theory study
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Abstract
Classical physics perfectly describes our daily environment but becomes inoperative at the microscopic scale of atoms and particles. Quantum mechanics is then used, in which the quantities of matter or energy exchanged can no longer take any value and only discretes values. The present work studied the molecules of 4-bromo-N,N-dimethylaniline, 4-fluoro-N,N-dimethylaniline, 4-methyl-N,N-dimethylaniline by a very precise method, and the Density-functional theory (DFT) gave an important theoretical framework for deriving properties of quantum chemistry. The number of local reactivity descriptors based on DFT containing electron density was given to facilitate the understanding of the reactivity of atoms and to determine the ionization potential, electronic affinity, chemical hardness, electronegativity and overall softness, maximum charge transfer, overall electrophilicity, as determined by using nonlinear optical descriptors. To prove the stability of the molecules, the 3D maps of the highest occupied moleculars orbit, the lowest unoccupied molecular orbit, and the Mulliken charges of each molecule was determined. The electrostatic potential served as a guide for the early stages of a reaction, in which the interacting species were not yet very close to each other, the bond lengths and angles of our molecules.
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