Growth, characterizations, and the structural elucidation of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene)malonate crystalline specimen for dielectric and electronic filters, thermal, optical, mechanical, and biomedical applications using conventional experimental and theoretical practices

• Published in: Journal of materials science. Materials in electronics 2021-09, Vol.32 (18), p.22822-22839
• Main Authors: Rajkumar, M., Maalmarugan, J., Flora, G., Surendarnath, S., Christy, S., Periyathambi, P., Kumar, Shashank, Patel, R. P., Lobo, F. Dayana, Singh, Atul Kumar, Vimalan, M., SenthilKannan, K.
• Format: Article
• Language: English
• Subjects: Biomedical materials; Cancer; Characterization and Evaluation of Materials; Chemistry and Materials Science; Crystal lattices; Diabetes; Diabetes mellitus; Dielectric loss; Efficiency; Electronic filters; Engineering; Functional groups; Indentation; Insulin; Lasers; Materials Science; Molecular docking; Optical and Electronic Materials; Optics; Organic crystals; Physics; Single crystals; Size effects; Software
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-021-06761-1

The single crystals of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene) malonate (D23DYM) were grown successfully and efficiently by the standard slow evaporation method. The lattice cell parameters by XRD analysis also confirmed that the crystal system is Triclinic with the space group of Pī. The FTIR spectrum portrays the presence of major and active functional groups in D23DYM. The thermal studies explained the two major weight losses between 107 and 153 °C and 153 and 800 °C for D23DYM have been observed. It is very clear that the hardness profile of D23DYM increases with increase in load which confirms reverse indentation size effect (RISE), and the work-hardening coefficient 'n' was observed as 2.936. The negative photoconductive nature as the predominant property and the dielectric constant and dielectric loss are perfectly and accurately measured and properly reported. The structural properties by theoretical manner confirm the elucidation as well as the confirmation for XRD data and the computational way of identifying the lattice bond length and bond angles using software. Diabetes mellitus is the commonly occurring disease associated with lifestyle and feeding behavior of D23DYM—organic crystals are tested by the use of molecular docking. The binding affinity values for the standard inhibitor A74DME and investigational compound D23DYM were − 8.1 kJ/mole and − 8.3 kJ/mole, respectively, and in future may get proceeded for in vivo animal analysis as well as anti-cancer work as the benzofuran is present in the crystal and is better diabetic- and cancer-opposing agent.