Vol. 6, Issue 2, Part B (2024)

Recently, a method for creating a novel monomer known as 2,4,6- tris((diphenylmethylene) amino) benzene-1,3,5-tricarbaldehyde) was disclosed. This monomer is anticipated to find use in many electronic devices and applications. In this perspective, the graphamid structure with and without doping, obtaining enhanced electronic properties. Atoms of transition elements, including Sc, Ti, Fe, Ni, Cu, and Nb, were added to the pure complex. Based on the B3LYP function and the basis set 6-31G(d), the density functional theory (DFT) method was used for the geometric optimization and computations for all compounds. The electronic characteristics of pure graphamid, including its energy gap, electrophilicity, hardness, softness, and electronegativity, are considerably changed when different metals are added. These modifications affect the doped structures' potential ultizes, stability, and reactivity. Through comprehension of these characteristics, the material can be tailored for particular uses in sensor technology, optoelectronics, and catalysis. These results are further supported by the molecular structure visualization and the infrared spectrum, which show variations in vibrational modes and electronic density. The energy gap values of the compounds before and after doping are in the semiconductor region and have a range of values (1.084046-1.512876 eV) that give freedom in choosing the compound that suits the application and the desired device. It was found that the best two compounds that can be recommended in the design of sensors are graphamid with copper and graphamid with scandium, and this is attributed to their high reactivity. While graphamid compounds doped with iron or titanium have high stability and low reactivity, they can be recommended for working as catalysts or as a delivery for treatment.