A novel heterocyclic species 'Aluminazine' and 'Caraluminazine'

摘要

The benzene ring is the basic building block for different types of aromatics organic species. We know that Borazine is inorganic Benzene, having a number of features similar to aromatic benzene. Here we have modeled a new heterocyclic species by introducing C, Al and N atoms at opposite faces of a six-membered ring. These novel species, i.e. "Aluminazine and Caraluminazine," has C-1 symmetry. Aluminazine and Caraluminazine possesses relatively smaller energy band gap (the gap between highest occupied molecular orbital and lowest unoccupied molecular orbital) than borazine. Lastly, we have shown the formation of new species from Caraluminazine having phenol, aniline and naphthalene groups. So we can say that new class of heterocyclic species have been made using Caraluminazine as building block. Attempts have been made in the present work for the proper frequency assignments of Aluminazine and Caraluminazine. The vibrational frequency calculation proved that all the structures (Aluminazine, Caraluminazine and its derivatives) are stable (no imaginary frequency).