First-principles study of electronic ad dielectric properties of 3-methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole

Author(s): H.R.Sreepad

First-principles calculations based onDensity Functional Theory have been done on an important amino acid – 3-Methyl-1,5-diphenyl-4,5-dihydro-1Hpyrazole. Its structure has been simulated. The unit cell is monoclinic with lattice parameters a=18.122Å, b=7.805Å and c=12.505Å showing a space group of C1c1. Bond lengths and bond angles have been estimated. Electronic Density of States calculations show that the material is an insulator. The dielectric constant has been calculated and its value comes out to be 58.63, 4.25 and 78.2 alongX,Yand Zaxes respectively and its average value comes out to be 47. Polarizability of the material comes out to be 297.3 Å3, 162.7 Å3 and 301.1 Å3along X, Y and Z axis respectivelywith an average of 253.7Å3.

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