International Research Journal of Education and Technology

Triazine chemistry offers a wide range of uses, from commercial applications like melamine resins to academic research on dendritic structures that could one day lead to molecules with potential for use in medicine. For practical purposes, organic synthesis utilising the 2,4,6-Trichlorotriazine derivative of 1,3,5-triazine, cyanuric chloride, was studied. It is possible to synthesise a wide range of targets, from tiny molecules to giant dendrimers, by taking advantage of the specific reactivity of cyanuric chloride. The synthesis of simazine, a popular herbicide, in an undergraduate laboratory required the adaptation of triazine chemistry for teaching purposes. The laboratory was created to promote an understanding of how chemistry is used in everyday life   throughout the world and how it affects society and the environmentThis study explains the theoretical justification and exploratory intent behind the specific evidence of nuclear structure, HOMO–LUMO gap and reactivity descriptors of N-(1H-benzo[d] imidazol-2-yl) methyl)-1,2,4-triazin-3-amine  utilising a density functional theory (DFT) system with a B3LYP/6-311++ basis set and the calculated Fukui and Parr functions have been used to locate the reactive electrophile and nucleophile centers in the molecule. The HOMO-LUMO essentialness levels' uniqueness chooses the molecule's engine steadfastness, substance reactivity, compound nonabrasiveness, and hardness.

Key Words:  Density Functional Theory,Optimized structure, HOMO-LUMO Energy Band Gap, Chemical Potential, Electrophilicity