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Growth, Crystal Structure, Optical and DFT studies of 2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile (DAT2) crystal.
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  • Boomadevi Shanmugam,
  • Ramachandran Mohanraj,
  • Balamurugan Karupannan,
  • Pandiyan Krishnamoorthy,
  • Anandan Sambandam,
  • Sastikumar Dilibabu
Boomadevi Shanmugam
NIT-Tiruchirappalli
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Ramachandran Mohanraj
National Institute of Technology Tiruchirappalli
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Balamurugan Karupannan
Alagappa University
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Pandiyan Krishnamoorthy
SASTRA University
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Anandan Sambandam
National Institute of Technology Tiruchirappalli
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Sastikumar Dilibabu
National Institute of Technology Tiruchirappalli
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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 1.20.5 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

Peer review status:IN REVISION

27 Sep 2020Submitted to International Journal of Quantum Chemistry
28 Sep 2020Submission Checks Completed
28 Sep 2020Assigned to Editor
29 Sep 2020Reviewer(s) Assigned
11 Nov 2020Review(s) Completed, Editorial Evaluation Pending
11 Nov 2020Editorial Decision: Revise Major
09 Dec 20201st Revision Received
10 Dec 2020Submission Checks Completed
10 Dec 2020Assigned to Editor
11 Dec 2020Reviewer(s) Assigned
11 Dec 2020Review(s) Completed, Editorial Evaluation Pending
18 Dec 2020Editorial Decision: Revise Major