First-principles study of electronic and dielectric properties of 2-azacycloheptanone azine

Author(s): H.R.Sreepad

First-principles calculations based on Density Functional Theory have been done on an important Azine derivative 2-Azacycloheptanone azine. Its structure has been simulated. The unit cell is triclinic with lattice parameters a=10.80Å, b=6.00Å, c=5.41Å, alpha=113.2deg, beta=77.2deg and gamma=92.8deg. Volume of the unit cell is found to be 313 Å3. Band gap in case of 2-Azacycloheptanone azine comes out to be 2.36eV. The value of dielectric constant comes out to be 3.55, 2.96 and 2.31 along X, Y and Z axes respectively and its average value comes out to be 2.94. Polarizability of the molecule comes out to be 34.43(Å)3, 29.63(Å)3and 22.76(Å)3 along X, Y and Z axis respectively. Phonon modes at gamma point have also been computed in 2-Azacycloheptanone azine and they range from 60cm-1 to 3085cm-1.

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