Tailoring the band-gap, optical and fluorescent properties of 3,5-diaminobenzoic acid via functionalization with chemical groups: A DFT study.

3,5-diaminobenzoic acid (3,5-DABA) with chemical formula CHNO was functionalized with CH-, OH-, NH- and NO- to obtain: CH-3,5 DABA, OH-3,5 DABA, NH-3,5DABA and NO-3,5DABA. These molecules were built with Gauss view 6.0 and their structural, spectroscopic, optoelectronic and molecular properties were investigated using density functional theory (DFT).

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D CaO Nanostructured Material.

In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO is a toxic gas that is associated with causing global warming, while SO and NO are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment.

Crystal structure of a chloride-bridged copper(II) dimer: piperazine-1,4-dium bis-(di-μ-chlorido-bis[(4-carboxypyridine-2-carboxyl-ato-κ,)chlorido-cuprate(II)].

Crystals of a new dimeric chloride-bridged cuprate(II) derived from pyridine-2,4-di-carb-oxy-lic acid were obtained solvothermally in the presence of piperazine and hydro-chloric acid. The crystal structure determination of the title salt, (CHN)[Cu(CHNO)Cl], revealed one of the carboxyl groups of the original pyridine-2,4-di-carb-oxy-lic acid ligand to be protonated, whereas the other is deprotonated and binds together with the pyridine N atom to the Cu atom. The coordination environment of the Cu atom is distorted square-pyramidal.