Theoretical study of 1 and 4 benzoquinone and difluoro derivatives of benzoquinone on zinc oxide nano particles by dft method

This study investigates some aspects of interaction between 1 and 4 benzoquinone (BQ) and fluoro derivatives of 1, 4-BQ on surface of zinc oxide nanopatricles theoretically with using density functional method (B3LYP) and 6-31G as basis set. The significant quantities include HOMO, LUMO, chemistry potential, hardness and dipole moment have been computed and compared. The highest gap energy and the most hardness can be referred to the 1, 4- difluoro benzoquinone compared with two another derivatives, 2,5- and 2,6- difluoro benzoquinone. This interaction showed that these groups stabilize the rest of zinc oxide as blend. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/2054

High Temperatures ^ High Pressures, 2003/2004, volume 35/36, pages 499 ^ 504

New method for estimating the heat of formation of CHNO explosives in crystalline stat

Intermolecular Interactions between TNAZ and H 2 O: a DFT Study

Abstract: All of the possible TNAZ/H2O complexes (1, 2 and 3), as well as the uncomplexed form, were fully optimized with the density functional method. Complex 3 was the most stable, with the largest corrected intermolecular interaction energy. Charge redistribution mainly occurs on the adjacent N-O...H atoms of the submolecules. Strong hydrogen bonds predominantly contribute to the interaction energies. It is energetically and thermodynamically unfavourable for TNAZ to bind with H 2O and to form any stable complexes at room temperature