Growth, Crystal Structure, Optical and DFT studies of
2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile
(DAT2) crystal.
Abstract
2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile
(DAT2) is a potential candidate for generating Terahertz radiation in
the range 0.1-3 THz. In the present work, we synthesized DAT2 compound
and confirmed it’s molecular structure by proton NMR. Good quality
single crystals of DAT2 of size 1.20.5 0.2 cm3 are grown for the first
time, using solvent evaporation technique. The grown crystals are tested
for crystalline perfection using powder XRD study and the crystal
structure is determined to be monoclinic with centrosymmetric space
group P21/C. The electronic band structure was studied by Density
Functional Theory and the theoretical band gap was compared with
experimental bandgap 1.6 eV. Further,using DFT the dielectric constants
εr(ω) andεi(ω), reflectivity R(ω), refractive index n(ω), extinction
coefficient K(ω), optical conductivity σ(ω) and energy loss function
L(ω) for DAT2 crystal has been calculated. The results are discussed in
detail