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The DFT-B3LYP method, with the basis set 6-311G( * *), was employed to calculate the molecular geometries and electronic structures of 25 nitroaromatics. The acute toxicity (-lgEC(50)) of these compounds to the algae (Scenedesmus obliguus) along with hydrophobicity described by logK(OW), and two quantum chemical parameters-energy of the lowest unoccupied(More)
This study was conducted to investigate the combined effects of elevated CO2 levels and cadmium (Cd) on the root morphological traits and Cd accumulation in Lolium multiflorum Lam. and Lolium perenne L. exposed to two CO2 levels (360 and 1 000 μl/L) and three Cd levels (0, 4, and 16 mg/L) under hydroponic conditions. The results show that elevated levels of(More)
Density functional theory calculations at the B3LYP/6-311G** level were performed to predict the heats of formation (HOFs) for three eight-membered ring compounds and four six-membered ring compounds via designed isodesmic reactions. In the isodesmic reactions designed for the computation of HOFs (CH(3)CH(2))(2)NNO(2) and piperidine were chosen as reference(More)
We have calculated the heats of formation (HOFs) for a series of polyazidocubanes by using the density functional theory (DFT), Hartree-Fock, and MP2 methods with 6-31G* basis set as well as semiempirical methods. The cubane skeleton was chosen for a reference compound, that is, the cubane skeleton was not broken in the process of designing isodesmic(More)
Dye-sensitized solar cells (DSSCs) are currently under intense academic and industrial investigations, because of their environmentally-friendly, efficient, and low-cost features. The photosensitizer plays a key role in determining DSSCs' performance. The 4,4'-di(2-thienyl)triphenylamine moiety, included in dye TTC102, has been demonstrated before as a(More)
Dye-sensitized solar cells are currently under intense academic and industrial investigation, owing to their great potential to serve as a low-cost alternative to existing photovoltaic technologies. This paper puts forward a method, which adopts heterocyclic substituted triarylamine units as electronic donor moieties, to design triarylamine dyes for(More)
Electron mobilities of two pentacenquinone derivatives as n-type organic semiconductors, 5,7,12,14-tetraaza-6,13-pentacenquinone (TAPQ5) and 1,4,8,11-tetraaza-6,13-pentacenquinone (TAPQ7), have been investigated at the molecular and crystal levels by means of the density functional theory (DFT) calculations and the incoherent charge-hopping model. It was(More)
Geometrical structures and relative stabilities of (LiNH(2))(n) (n = 1-5) clusters were studied using density functional theory (DFT) at the B3LYP/6-31G* and B3LYP/6-31++G* levels. The electronic structures, vibrational properties, N-H bond dissociation energies (BDE), thermodynamic properties, bond properties and ionization potentials were analyzed for the(More)
The adsorption and decomposition of hexogen (RDX) molecule on the Mg(0001) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employed a supercell (4 × 4 × 4) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between RDX molecule and(More)