Abstract

Goldasteh Zarei , Reza Soleymani* and Reyhaneh Dehghaniyan Dejvejen

By using density functional theory (DFT) in B3LYP/6-311G(d,p) level of theory, NMR properties, energetic parameters, aromaticity, HOMO and LUMO parameters, were identified for a group of dicarbaldehydes, namely furan-2,5-dicarbaldehyde, pyrrole-2,5-dicarbaldehyde, thiophene-2,5-dicarbaldehyde, and cyclopenta-3,5-diene-1,3-dicarbaldehyde. NMR parameters were examined through GIAO method by calculating NICS at different points for the structures mentioned above. In addition, HOMO and LUMO related properties, including chemical hardness, chemical potential, electrophilicity, and the max amount of electronic charge transferred. Furthermore, to investigate chemical reactivity of the structures, electrostatic potential was evaluated at different parts of each structure.

DFT; Aromaticity; NICS; Electrostatic Potential

[ View HTML Full Text]