Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional...

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Thiosemicarbazones are versatile organic compounds with diverse applications.
• Understanding structure-property relationships is crucial for designing new materials.

Purpose of the Study:

• To synthesize and computationally/experimentally assess novel thiosemicarbazone compounds.
• To investigate their electronic and nonlinear optical (NLO) properties.

Main Methods:

• Synthesis via condensation reaction of thiosemicarbazide and fluorenone.
• Characterization using FTIR, NMR, and UV-visible spectroscopy.
• Computational analysis using Density Functional Theory (DFT) with M06/6-311G (d, p) and Natural Bond Orbital (NBO) analysis.

Main Results:

• Successful synthesis of four novel thiosemicarbazones with yields of 70-88%.
• NBO analysis confirmed charge separation and electron transfer, indicating good electronic properties.
• Calculated NLO properties suggest potential for applications due to significant polarizability and hyper-polarizability.

Conclusions:

• The synthesized thiosemicarbazones possess favorable electronic and NLO characteristics.
• DFT results showed good agreement with experimental spectroscopic data.
• These compounds represent promising candidates for further development in materials science.