Synthesis, Structure Investigation, DFT Analysis And Dielectric Characterization of Substituted Pyridinylidenepropanedinitrile (CMHQCPP) Nanostructure: Novel Approach

For the first time, a novel {3-cyano-5-[(1-methyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]pyridin-2(1 H )-ylidene}propanedinitrile (CMHQCPP) was synthesized and its thin films were made using a simple and effective process. FT-IR spectroscopy was used to investigate the vibrational properties, and the whole computational vibrational evaluation was predicted using DFT/B3LYP with the basis set of 6-311 + + G(d,p). To extract the distinct geometrical optimization and other associated factors, simulation techniques employing TD-DFT/B3LYP were used. For the crystalline analysis, to offer a thorough identification of the crystal structure, indexing of XRD patterns was tried, and the mean crystalline size and the microstrain were measured to be 1.57 nm and 0.003, respectively. SEM was utilized to explore the surface shape and quality for a multitude of applications. The films’ optical bandgap was calculated using optical spectroscopic analysis. The optical band transitions of CMHQCPP were investigated using the most available transitions, and the direct optical gap was determined to be 2.14 eV. In metal/insulator/p-Si/metal configuration (Au/CMHQCPP/p-Si/In) devices, the dielectric characteristics of CMHQCPP thin films were investigated. The dielectric and modulus dispersions behavior is found to be frequency and temperature-dependent throughout a large temperature range of 304–413 K and frequency of 10 2 –10 6 Hz.