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).

Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon.

A coordination polymer with the composition CHOZn (ZnBTC) (BTC = benzene-1,3,5-tricarboxylate) was synthesized under hydrothermal conditions at 120 °C, and its crystal structure was determined using single-crystal X-ray crystallography. First-principles electronic structure investigation of the compound was carried out using the density functional theory computational approach. The highest occupied molecular orbital, the lowest unoccupied molecular orbital, the energy gap, and the global reactivity descriptors of ZnBTC were investigated in both the gas phase and the solvent phase using the implicit solvation model, while the donor-acceptor interactions were studied using natural bond orbital analyses.