The density functional theory (DFT) with B3LYP/6-311G (d, p) basis setisused for determination of chemical reactivity (stability) and selective sites of aryl 1-(2,4-dinitronapthyl) etherand amine derivatives.The calculation of dihedral angles indicates that the phenyl and naphthyl rings are not planar. In addition, the molecular electrostatic potential maps and frontier molecular orbitals were performed at B3LYP/6-311G (d, p) level of theory. Mulliken, NBO atomic charge of both ethers and amines, IR, UV and 1HNMR are calculated. DFT global chemical reactivity descriptors (chemical hardness, energy, electronic chemical potential and electrophilicity) are calculated for the title molecules and used to predict their relative stability and reactivity. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function.The regioselectivity of nucleophilic attack on ether is presumably achieved from calculating and comparing the energies of the activated complexes obtained from nucleophilic attack on C1 and C1`.
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