Affiliations: [a] Department of Physics, University of Lucknow, Lucknow, India | [b] Department of Physics, Government Engineering College, Banda, India
Correspondence:
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Corresponding author: Apoorva Dwivedi, Department of Physics, Government Engineering College, Banda, India. Tel.: +91 9415289670; E-mail:[email protected]
Abstract: 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 C1 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).
