First-principles study on two derivatives of benzamide

What is it about?

First-principles calculations based on density functional theory have been done on the chlorinated phenyl benzamides; 4-chloro-phenyl-benzamide – C13H10ClNO, and 2-chloro-3-chloro-phenyl-benzamide – C13H9Cl2NO. The triclinic structure of 4-chloro-phenyl-benzamide and orthorhombic structure of 2-chloro-3-chloro-phenyl-benzamide have been simulated and the structural parameters have been found out. Electron density of states has been computed in the materials using the electronic structure calculation code of Quantum-Espresso which gives a band gap of 0.74 eV in case of 4-chloro-phenyl-benzamide. This value is close to the value exhibited by semiconducting materials and photonic band gap materials.

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Why is it important?

Band gap in case of 2-chloro-3-chloro-phenyl-benzamide comes out to be 3.08 eV. This value is in the range exhibited by NLO materials. Dielectric constant of the materials has been computed. The value of dielectric constant in 4-chloro-phenyl-benzamide comes out to be 2.78, 3.14, and 3.92 along X, Y, and Z axes, respectively, and the average value comes out to be 3.28. The value of dielectric constant in case of 2-chloro-3-chloro-phenyl-benzamide comes out to be 1.39, 1.53, and 1.34 along X, Y, and Z axes, respectively, and the average value comes out to be 1.42. Thus, additional chlorination is increasing the band gap and decreasing the dielectric constant in phenyl benzamide.