Vol. 6, Issue 2 (2019)
Quantum chemical characterization of arylsulfonylureido compounds by DFT approach
Author(s): Tahar Abbaz, Amel Bendjeddou, Didier Villemin
Abstract: We reported in the present work, a theoretical study of arylsulfonylureido compounds 1-4 by DFT/B3LYP method using 6-31G (d,p) to predict their NLO applications. The geometrical parameters of the title compounds are obtained by the same method. The active sites in the molecules are determined by molecular electrostatic potential map. The calculation of frontier molecular orbitals show that the charge transfers within the molecules. The reactivity of the title compounds of interest was described by HOMO-LUMO energies and global descriptors. The Mulliken analysis was also determined. The NBO analysis is carried out to investigate the various intra and inter molecular interactions of molecular system and to study the stability of the molecules. The polarizability and ﬁrst order hyperpolarizability of the title molecules were calculated and results show that the compounds 1-4 might have not the NLO behavior.